[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine

C16H18ClNS — CID 114790763

IUPAC[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8H,9-11,18H2,1H3
InChIKeyYFTSWRAVYISCRI-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.54
Rot. Bonds5

About [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine

[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine (PubChem CID 114790763) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
PubChem CID114790763
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8H,9-11,18H2,1H3
InChIKeyYFTSWRAVYISCRI-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 55112779
[4-(benzylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530216
2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
CID 114792485
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
[3-methyl-4-(pyridin-2-ylsulfanylmethyl)phenyl]methanamine
CID 114484730
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773
[4-(methoxymethyl)-3-methylphenyl]methanamine
CID 88997132
[3-methyl-4-(nitrosomethyl)phenyl]methanamine
CID 142082936
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
CID 82158205
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine?
The IUPAC name of [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine (CID 114790763) is [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine.
What is the SMILES notation for [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine?
The canonical SMILES for [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine is Cc1cc(CN)ccc1CSCc1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine?
The InChIKey is YFTSWRAVYISCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8H,9-11,18H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine?
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine has a molecular weight of 291.85 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine is sourced from PubChem (CID 114790763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).