[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine

C15H16ClNOS — CID 102669110

IUPAC[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
SMILESCOc1ccc(SCc2ccc(CN)cc2Cl)cc1
InChIInChI=1S/C15H16ClNOS/c1-18-13-4-6-14(7-5-13)19-10-12-3-2-11(9-17)8-15(12)16/h2-8H,9-10,17H2,1H3
InChIKeyHWLKXUYOACCQJW-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.10
Rot. Bonds5

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

[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine (PubChem CID 102669110) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
PubChem CID102669110
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
SMILESCOc1ccc(SCc2ccc(CN)cc2Cl)cc1
InChIInChI=1S/C15H16ClNOS/c1-18-13-4-6-14(7-5-13)19-10-12-3-2-11(9-17)8-15(12)16/h2-8H,9-10,17H2,1H3
InChIKeyHWLKXUYOACCQJW-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669115
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
[3-chloro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
CID 102669087
[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 102669160
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
[2-fluoro-3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118884
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
[5-[(4-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65338654
[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine (CID 102669110) is [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine is COc1ccc(SCc2ccc(CN)cc2Cl)cc1.
What is the InChIKey of [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is HWLKXUYOACCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-18-13-4-6-14(7-5-13)19-10-12-3-2-11(9-17)8-15(12)16/h2-8H,9-10,17H2,1H3.
What are the key properties of [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine?
[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 293.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 102669110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).