[(4-chlorophenyl)methyl-methylamino]methanethiol

C9H12ClNS — CID 115228033

IUPAC[(4-chlorophenyl)methyl-methylamino]methanethiol
SMILESCN(CS)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNS/c1-11(7-12)6-8-2-4-9(10)5-3-8/h2-5,12H,6-7H2,1H3
InChIKeyJZUOCBGKCFFJKF-UHFFFAOYSA-N
MW201.72 g/mol
LogP2.66
Rot. Bonds3

About [(4-chlorophenyl)methyl-methylamino]methanethiol

[(4-chlorophenyl)methyl-methylamino]methanethiol (PubChem CID 115228033) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is [(4-chlorophenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(4-chlorophenyl)methyl-methylamino]methanethiol
PubChem CID115228033
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name[(4-chlorophenyl)methyl-methylamino]methanethiol
SMILESCN(CS)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNS/c1-11(7-12)6-8-2-4-9(10)5-3-8/h2-5,12H,6-7H2,1H3
InChIKeyJZUOCBGKCFFJKF-UHFFFAOYSA-N
XLogP2.66
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
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[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
[methyl-[(4-methylphenyl)methyl]amino]methanethiol
CID 115228025
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
1-N-[(4-chlorophenyl)methyl]-2-N-ethyl-1-N,2-dimethylpropane-1,2-diamine
CID 62836356
N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021
1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 61414760
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 64679520
[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol
CID 115228031
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544192
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(4-chlorophenyl)methyl-methylamino]methanethiol (CID 115228033) is [(4-chlorophenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(4-chlorophenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(4-chlorophenyl)methyl-methylamino]methanethiol is CN(CS)Cc1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)methyl-methylamino]methanethiol?
The InChIKey is JZUOCBGKCFFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-11(7-12)6-8-2-4-9(10)5-3-8/h2-5,12H,6-7H2,1H3.
What are the key properties of [(4-chlorophenyl)methyl-methylamino]methanethiol?
[(4-chlorophenyl)methyl-methylamino]methanethiol has a molecular weight of 201.72 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).