[(2-chlorophenyl)methylamino]methanethiol

C8H10ClNS — CID 88942802

IUPAC[(2-chlorophenyl)methylamino]methanethiol
SMILESSCNCc1ccccc1Cl
InChIInChI=1S/C8H10ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4,10-11H,5-6H2
InChIKeyYANIHMWGGCRXCS-UHFFFAOYSA-N
MW187.70 g/mol
LogP2.32
Rot. Bonds3

About [(2-chlorophenyl)methylamino]methanethiol

[(2-chlorophenyl)methylamino]methanethiol (PubChem CID 88942802) has the molecular formula C8H10ClNS and a molecular weight of 187.70 g/mol. Its IUPAC name is [(2-chlorophenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(2-chlorophenyl)methylamino]methanethiol
PubChem CID88942802
Molecular FormulaC8H10ClNS
Molecular Weight187.70 g/mol
Exact Mass187.02
IUPAC Name[(2-chlorophenyl)methylamino]methanethiol
SMILESSCNCc1ccccc1Cl
InChIInChI=1S/C8H10ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4,10-11H,5-6H2
InChIKeyYANIHMWGGCRXCS-UHFFFAOYSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.70
LogP ≤ 52.32
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

N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
[(2-fluorophenyl)methylamino]methanethiol
CID 115227992
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652
1-(2-chlorophenyl)-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234562
N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
1-(2-chlorophenyl)-N-[(2,4,5-trifluorophenyl)methyl]methanamine
CID 103792288
N-[(2-chlorophenyl)methyl]pyrrol-1-amine
CID 79090892
N-[(5-chlorofuran-2-yl)methyl]-1-(2-chlorophenyl)methanamine
CID 60658982
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
N-[(2-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6459303
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
1-[2-[(2-chlorophenyl)methoxy]phenyl]-N-[(2-chlorophenyl)methyl]methanamine
CID 4715632

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methylamino]methanethiol?
The IUPAC name of [(2-chlorophenyl)methylamino]methanethiol (CID 88942802) is [(2-chlorophenyl)methylamino]methanethiol.
What is the SMILES notation for [(2-chlorophenyl)methylamino]methanethiol?
The canonical SMILES for [(2-chlorophenyl)methylamino]methanethiol is SCNCc1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)methylamino]methanethiol?
The InChIKey is YANIHMWGGCRXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4,10-11H,5-6H2.
What are the key properties of [(2-chlorophenyl)methylamino]methanethiol?
[(2-chlorophenyl)methylamino]methanethiol has a molecular weight of 187.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methylamino]methanethiol is sourced from PubChem (CID 88942802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).