[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol

C10H14ClNOS — CID 115228107

IUPAC[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1ccc(CN(C)CS)c(Cl)c1
InChIInChI=1S/C10H14ClNOS/c1-12(7-14)6-8-3-4-9(13-2)5-10(8)11/h3-5,14H,6-7H2,1-2H3
InChIKeyQUMWCADQBIMQBL-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.67
Rot. Bonds4

About [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol

[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol (PubChem CID 115228107) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
PubChem CID115228107
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1ccc(CN(C)CS)c(Cl)c1
InChIInChI=1S/C10H14ClNOS/c1-12(7-14)6-8-3-4-9(13-2)5-10(8)11/h3-5,14H,6-7H2,1-2H3
InChIKeyQUMWCADQBIMQBL-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131113
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170143
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 115244233
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224893
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
2-chloro-4-methoxy-1-(2,2,2-trifluoroethyl)benzene
CID 116932163

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol (CID 115228107) is [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol is COc1ccc(CN(C)CS)c(Cl)c1.
What is the InChIKey of [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The InChIKey is QUMWCADQBIMQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-12(7-14)6-8-3-4-9(13-2)5-10(8)11/h3-5,14H,6-7H2,1-2H3.
What are the key properties of [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol?
[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol has a molecular weight of 231.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).