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

C12H18ClNOS — CID 115228412

IUPAC[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
SMILESCOc1cc(C)c(CCN(C)CS)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-6-12(15-3)11(13)7-10(9)4-5-14(2)8-16/h6-7,16H,4-5,8H2,1-3H3
InChIKeyHEGBRYYRMMALAL-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.02
Rot. Bonds5

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

[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol (PubChem CID 115228412) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol.

Molecular Properties

Compound Name[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
PubChem CID115228412
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
SMILESCOc1cc(C)c(CCN(C)CS)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9-6-12(15-3)11(13)7-10(9)4-5-14(2)8-16/h6-7,16H,4-5,8H2,1-3H3
InChIKeyHEGBRYYRMMALAL-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.02
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

2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
CID 115263511
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
2-(4-chloro-5-methoxy-2-methylphenyl)ethanamine
CID 59994499

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol?
The IUPAC name of [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol (CID 115228412) is [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol.
What is the SMILES notation for [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol?
The canonical SMILES for [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol is COc1cc(C)c(CCN(C)CS)cc1Cl.
What is the InChIKey of [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol?
The InChIKey is HEGBRYYRMMALAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9-6-12(15-3)11(13)7-10(9)4-5-14(2)8-16/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol?
[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol has a molecular weight of 259.80 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol is sourced from PubChem (CID 115228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).