[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine

C16H18ClNS — CID 102669115

IUPAC[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
SMILESCc1ccc(SCc2ccc(CN)cc2Cl)cc1C
InChIInChI=1S/C16H18ClNS/c1-11-3-6-15(7-12(11)2)19-10-14-5-4-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyHWVMZDYUGOWRON-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.71
Rot. Bonds4

About [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine

[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine (PubChem CID 102669115) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
PubChem CID102669115
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
SMILESCc1ccc(SCc2ccc(CN)cc2Cl)cc1C
InChIInChI=1S/C16H18ClNS/c1-11-3-6-15(7-12(11)2)19-10-14-5-4-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyHWVMZDYUGOWRON-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669110
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66353892
[4-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528941
2-[4-[(4-chlorophenyl)methylsulfanyl]-2-methylphenyl]ethanamine
CID 114792485
[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 102669160
[3-chloro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
CID 102669087
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
CID 102669152
[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
CID 43377168

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine (CID 102669115) is [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine is Cc1ccc(SCc2ccc(CN)cc2Cl)cc1C.
What is the InChIKey of [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is HWVMZDYUGOWRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11-3-6-15(7-12(11)2)19-10-14-5-4-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine?
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 291.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 102669115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).