3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine

C12H18ClNOS — CID 117032753

IUPAC3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1SC(C)(C)CCN
InChIInChI=1S/C12H18ClNOS/c1-12(2,6-7-14)16-11-8-9(13)4-5-10(11)15-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyYVSZVPNOPRYGDO-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.57
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine

3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine (PubChem CID 117032753) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine
PubChem CID117032753
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1SC(C)(C)CCN
InChIInChI=1S/C12H18ClNOS/c1-12(2,6-7-14)16-11-8-9(13)4-5-10(11)15-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyYVSZVPNOPRYGDO-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853484
2-(5-chloro-2-methoxyphenyl)sulfanyl-N-methylpropan-2-amine
CID 117033637
2-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853494
2-(5-fluoro-2-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853483
[3-(5-chloro-2-methoxyphenyl)sulfanyloxetan-3-yl]methanamine
CID 117035312
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81022246
4-chloro-2-[(5-chloro-2-methoxyphenyl)disulfanyl]phenol
CID 144977833
(5-chloro-2-methoxyphenyl)sulfanylformic acid
CID 117033458
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine (CID 117032753) is 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine is COc1ccc(Cl)cc1SC(C)(C)CCN.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The InChIKey is YVSZVPNOPRYGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-12(2,6-7-14)16-11-8-9(13)4-5-10(11)15-3/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine?
3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine has a molecular weight of 259.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)sulfanyl-3-methylbutan-1-amine is sourced from PubChem (CID 117032753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).