2-Bromo-5-(diethoxymethyl)-3-methylthiophene

CAS Number: 1000018-59-6
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CCOC(c(s1)cc(C)c1Br)OCC
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
C10H15O2BrS
Molecular Weight
279.197
Drug-likeness
-14.078
CAS
1000018-59-6
InChI key
XIHFWFIXJSZBPH-UHFFFAOYSA-N
SMILES
CCOC(c(s1)cc(C)c1Br)OCC
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
PropertyValue
CAS Number 1000018-59-6
Molecule Name 2-Bromo-5-(diethoxymethyl)-3-methylthiophene
Molecular Formula C10H15O2BrS
SMILES CCOC(c(s1)cc(C)c1Br)OCC
InChI InChI=1S/C10H15BrO2S/c1-4-12-10(13-5-2)8-6-7(3)9(11)14-8/h6,10H,4-5H2,1-3H3
InChI Key XIHFWFIXJSZBPH-UHFFFAOYSA-N
CanonicalSyTyLFy ecc66c54aabdb143
TotalMolweight 279.197
Molecular Weight 279.197
MonoisotopicMass 277.997611
CLogP 3.7639
CLogS -3.242
H Acceptors 2
TotalSurfaceArea 184.63
Relative PSA 0.2186
PolarSurfaceArea 46.7
Drug-likeness -14.078
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
Shape Index 0.57143
Molecula Flexibility 0.51931
Molecular Complexity 0.59413
Fragments 1
Non HAtoms 14
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 5
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 5
Sp3Atoms 8
Symmetricatoms 3

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