[1-(3-chlorophenyl)ethylamino]methanethiol

C9H12ClNS — CID 88942824

IUPAC[1-(3-chlorophenyl)ethylamino]methanethiol
SMILESCC(NCS)c1cccc(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-7(11-6-12)8-3-2-4-9(10)5-8/h2-5,7,11-12H,6H2,1H3
InChIKeyCLYHAXHFYVOPOT-UHFFFAOYSA-N
MW201.72 g/mol
LogP2.88
Rot. Bonds3

About [1-(3-chlorophenyl)ethylamino]methanethiol

[1-(3-chlorophenyl)ethylamino]methanethiol (PubChem CID 88942824) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is [1-(3-chlorophenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[1-(3-chlorophenyl)ethylamino]methanethiol
PubChem CID88942824
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name[1-(3-chlorophenyl)ethylamino]methanethiol
SMILESCC(NCS)c1cccc(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-7(11-6-12)8-3-2-4-9(10)5-8/h2-5,7,11-12H,6H2,1H3
InChIKeyCLYHAXHFYVOPOT-UHFFFAOYSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[1-(3-chlorophenyl)ethyl]-2-phenylpropan-1-amine
CID 43080383
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163
2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81372498
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)ethylamino]methanethiol?
The IUPAC name of [1-(3-chlorophenyl)ethylamino]methanethiol (CID 88942824) is [1-(3-chlorophenyl)ethylamino]methanethiol.
What is the SMILES notation for [1-(3-chlorophenyl)ethylamino]methanethiol?
The canonical SMILES for [1-(3-chlorophenyl)ethylamino]methanethiol is CC(NCS)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)ethylamino]methanethiol?
The InChIKey is CLYHAXHFYVOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-7(11-6-12)8-3-2-4-9(10)5-8/h2-5,7,11-12H,6H2,1H3.
What are the key properties of [1-(3-chlorophenyl)ethylamino]methanethiol?
[1-(3-chlorophenyl)ethylamino]methanethiol has a molecular weight of 201.72 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)ethylamino]methanethiol is sourced from PubChem (CID 88942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).