2-(Diethylamino)ethanethiol

CAS Number: 100-38-9
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CCN(CC)CCS
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C6H15NS
Molecular Weight
133.258
Drug-likeness
0.17671
CAS
100-38-9
InChI key
YBDSNEVSFQMCTL-UHFFFAOYSA-N
SMILES
CCN(CC)CCS
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-38-9
Molecule Name 2-(Diethylamino)ethanethiol
Molecular Formula C6H15NS
SMILES CCN(CC)CCS
InChI InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
InChI Key YBDSNEVSFQMCTL-UHFFFAOYSA-N
CanonicalSyTyLFy 9708214fd05aa902
TotalMolweight 133.258
Molecular Weight 133.258
MonoisotopicMass 133.092519
CLogP 1.0161
CLogS -1.364
H Acceptors 1
TotalSurfaceArea 119.22
Relative PSA 0.21943
PolarSurfaceArea 42.04
Drug-likeness 0.17671
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecula Flexibility 0.76828
Molecular Complexity 0.53648
Fragments 1
Non HAtoms 8
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 4
Sp3Atoms 8
Symmetricatoms 2
Amines 1
AlkylAmines 1
BasicNitrogens 1

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