2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine

C16H18ClNS — CID 114866036

IUPAC2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2cc(Cl)ccc2CCN)cc1C
InChIInChI=1S/C16H18ClNS/c1-11-3-6-15(9-12(11)2)19-16-10-14(17)5-4-13(16)7-8-18/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyWKJOGWNDJCJWEU-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.61
Rot. Bonds4

About 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine

2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine (PubChem CID 114866036) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
PubChem CID114866036
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2cc(Cl)ccc2CCN)cc1C
InChIInChI=1S/C16H18ClNS/c1-11-3-6-15(9-12(11)2)19-16-10-14(17)5-4-13(16)7-8-18/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyWKJOGWNDJCJWEU-UHFFFAOYSA-N
XLogP4.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-chloro-6-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63820479
2-(4-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 71089492
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530
2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 114866282
2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
[2-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528946
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
(4-chloro-2-naphthalen-2-ylsulfanylphenyl)methanamine
CID 63404639
[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 55180213
2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
CID 114792485
2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 63818081
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine (CID 114866036) is 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine is Cc1ccc(Sc2cc(Cl)ccc2CCN)cc1C.
What is the InChIKey of 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is WKJOGWNDJCJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11-3-6-15(9-12(11)2)19-16-10-14(17)5-4-13(16)7-8-18/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 114866036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).