[(3-chloro-4-methoxyphenyl)methylamino]methanethiol

C9H12ClNOS — CID 115227883

IUPAC[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
SMILESCOc1ccc(CNCS)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-12-9-3-2-7(4-8(9)10)5-11-6-13/h2-4,11,13H,5-6H2,1H3
InChIKeyZSRBCRZWILYDCX-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.33
Rot. Bonds4

About [(3-chloro-4-methoxyphenyl)methylamino]methanethiol

[(3-chloro-4-methoxyphenyl)methylamino]methanethiol (PubChem CID 115227883) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is [(3-chloro-4-methoxyphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
PubChem CID115227883
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
SMILESCOc1ccc(CNCS)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-12-9-3-2-7(4-8(9)10)5-11-6-13/h2-4,11,13H,5-6H2,1H3
InChIKeyZSRBCRZWILYDCX-UHFFFAOYSA-N
XLogP2.33
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
N-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100066
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 65021527
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941226
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-methoxyphenyl)methylamino]methanethiol?
The IUPAC name of [(3-chloro-4-methoxyphenyl)methylamino]methanethiol (CID 115227883) is [(3-chloro-4-methoxyphenyl)methylamino]methanethiol.
What is the SMILES notation for [(3-chloro-4-methoxyphenyl)methylamino]methanethiol?
The canonical SMILES for [(3-chloro-4-methoxyphenyl)methylamino]methanethiol is COc1ccc(CNCS)cc1Cl.
What is the InChIKey of [(3-chloro-4-methoxyphenyl)methylamino]methanethiol?
The InChIKey is ZSRBCRZWILYDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-12-9-3-2-7(4-8(9)10)5-11-6-13/h2-4,11,13H,5-6H2,1H3.
What are the key properties of [(3-chloro-4-methoxyphenyl)methylamino]methanethiol?
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol has a molecular weight of 217.72 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-methoxyphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).