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

C11H16ClNOS — CID 115228245

IUPAC[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
SMILESCOc1cc(C)c(Cl)cc1CCNCS
InChIInChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)3-4-13-7-15/h5-6,13,15H,3-4,7H2,1-2H3
InChIKeyZZYKXSHTZOOMLB-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.68
Rot. Bonds5

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

[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol (PubChem CID 115228245) 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)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
PubChem CID115228245
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
SMILESCOc1cc(C)c(Cl)cc1CCNCS
InChIInChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)3-4-13-7-15/h5-6,13,15H,3-4,7H2,1-2H3
InChIKeyZZYKXSHTZOOMLB-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': 'het-C-het_not_in_ring', '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
3-[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]propan-1-ol
CID 115217036
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
4-(5-chloro-2-methoxy-4-methylphenyl)-2-methylbutan-2-amine
CID 82477650

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol?
The IUPAC name of [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol (CID 115228245) is [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol is COc1cc(C)c(Cl)cc1CCNCS.
What is the InChIKey of [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol?
The InChIKey is ZZYKXSHTZOOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8-5-11(14-2)9(6-10(8)12)3-4-13-7-15/h5-6,13,15H,3-4,7H2,1-2H3.
What are the key properties of [2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol?
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol 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)ethylamino]methanethiol is sourced from PubChem (CID 115228245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).