2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine

C11H16ClNOS — CID 116853482

IUPAC2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
SMILESCOc1ccc(SC(C)(C)CN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-11(2,7-13)15-8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3
InChIKeyJMRIWAOEGLTREB-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.18
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine

2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine (PubChem CID 116853482) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
PubChem CID116853482
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
SMILESCOc1ccc(SC(C)(C)CN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-11(2,7-13)15-8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3
InChIKeyJMRIWAOEGLTREB-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852264
2-(4-methoxy-3-propan-2-ylphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853493
2-(5-chloro-2-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853484
(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
CID 117033706
4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
CID 117032711
(3-chloro-4-methoxyphenyl)sulfanylhydrazine
CID 117036018
3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
2-(3-chloro-4-ethoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852303
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-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
CID 117032776

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine (CID 116853482) is 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine is COc1ccc(SC(C)(C)CN)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine?
The InChIKey is JMRIWAOEGLTREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-11(2,7-13)15-8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine?
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine has a molecular weight of 245.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine is sourced from PubChem (CID 116853482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).