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

C11H16ClNOS — CID 115223946

IUPAC2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
SMILESCOc1cc(C)c(Cl)cc1CNCCS
InChIInChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)7-13-3-4-15/h5-6,13,15H,3-4,7H2,1-2H3
InChIKeyCDIPGDBJOJXXMA-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.68
Rot. Bonds5

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

2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol (PubChem CID 115223946) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
PubChem CID115223946
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
SMILESCOc1cc(C)c(Cl)cc1CNCCS
InChIInChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)7-13-3-4-15/h5-6,13,15H,3-4,7H2,1-2H3
InChIKeyCDIPGDBJOJXXMA-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257865
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
CID 115223937
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
N-ethyl-N'-[(2-methoxy-4,5-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115205818
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139022

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol (CID 115223946) is 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol is COc1cc(C)c(Cl)cc1CNCCS.
What is the InChIKey of 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol?
The InChIKey is CDIPGDBJOJXXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)7-13-3-4-15/h5-6,13,15H,3-4,7H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol?
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol has a molecular weight of 245.77 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).