2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine

C16H18ClNS — CID 114866343

IUPAC2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCc1cccc(CSc2cc(Cl)ccc2CCN)c1
InChIInChI=1S/C16H18ClNS/c1-12-3-2-4-13(9-12)11-19-16-10-15(17)6-5-14(16)7-8-18/h2-6,9-10H,7-8,11,18H2,1H3
InChIKeyATNDIIQWJOABFF-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.44
Rot. Bonds5

About 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine

2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 114866343) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID114866343
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCc1cccc(CSc2cc(Cl)ccc2CCN)c1
InChIInChI=1S/C16H18ClNS/c1-12-3-2-4-13(9-12)11-19-16-10-15(17)6-5-14(16)7-8-18/h2-6,9-10H,7-8,11,18H2,1H3
InChIKeyATNDIIQWJOABFF-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 76984999
2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
CID 63835874
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
2-[2-[(4-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 114792466

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine (CID 114866343) is 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine is Cc1cccc(CSc2cc(Cl)ccc2CCN)c1.
What is the InChIKey of 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is ATNDIIQWJOABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-12-3-2-4-13(9-12)11-19-16-10-15(17)6-5-14(16)7-8-18/h2-6,9-10H,7-8,11,18H2,1H3.
What are the key properties of 2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.44, 5 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-methylphenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114866343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).