[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol

C10H14ClNOS — CID 115227920

IUPAC[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
SMILESCOc1cc(C)c(Cl)cc1CNCS
InChIInChI=1S/C10H14ClNOS/c1-7-3-10(13-2)8(4-9(7)11)5-12-6-14/h3-4,12,14H,5-6H2,1-2H3
InChIKeyRONMJWWNDJNZDD-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.63
Rot. Bonds4

About [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol

[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol (PubChem CID 115227920) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
PubChem CID115227920
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
SMILESCOc1cc(C)c(Cl)cc1CNCS
InChIInChI=1S/C10H14ClNOS/c1-7-3-10(13-2)8(4-9(7)11)5-12-6-14/h3-4,12,14H,5-6H2,1-2H3
InChIKeyRONMJWWNDJNZDD-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.63
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

2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257865
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139022
methyl 2-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]acetate
CID 115232874

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol?
The IUPAC name of [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol (CID 115227920) is [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol.
What is the SMILES notation for [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol?
The canonical SMILES for [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol is COc1cc(C)c(Cl)cc1CNCS.
What is the InChIKey of [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol?
The InChIKey is RONMJWWNDJNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-7-3-10(13-2)8(4-9(7)11)5-12-6-14/h3-4,12,14H,5-6H2,1-2H3.
What are the key properties of [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol?
[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol has a molecular weight of 231.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).