1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

C16H18ClNS — CID 103288708

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C16H18ClNS/c1-12(18-2)14-8-4-6-10-16(14)19-11-13-7-3-5-9-15(13)17/h3-10,12,18H,11H2,1-2H3
InChIKeyXPNQAQMTPCUJIN-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.91
Rot. Bonds5

About 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 103288708) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID103288708
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C16H18ClNS/c1-12(18-2)14-8-4-6-10-16(14)19-11-13-7-3-5-9-15(13)17/h3-10,12,18H,11H2,1-2H3
InChIKeyXPNQAQMTPCUJIN-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 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 ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288710
(1S)-1-(2-chlorophenyl)-N-methylethanamine
CID 30073865
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 103288726
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64714352
1-[4-[(2,3-dichlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 107310191
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
(1S)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 96656380
N-methyl-1-[2-(2-methylpropyl)phenyl]ethanamine
CID 58593474
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-6-fluorophenyl]ethanamine
CID 103288688
4-(2-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60995305

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (CID 103288708) is 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccccc1SCc1ccccc1Cl.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is XPNQAQMTPCUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-12(18-2)14-8-4-6-10-16(14)19-11-13-7-3-5-9-15(13)17/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 103288708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).