4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine

C11H16ClNOS — CID 117032711

IUPAC4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
SMILESCOc1ccc(SCCC(C)N)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-8(13)5-6-15-9-3-4-11(14-2)10(12)7-9/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyZNPLWXJWSTYRJE-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.18
Rot. Bonds5

About 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine

4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine (PubChem CID 117032711) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
PubChem CID117032711
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
SMILESCOc1ccc(SCCC(C)N)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-8(13)5-6-15-9-3-4-11(14-2)10(12)7-9/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyZNPLWXJWSTYRJE-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
CID 117033706
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
(3-chloro-4-methoxyphenyl)sulfanylhydrazine
CID 117036018
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-(3-chloro-4-methoxyphenyl)pentan-1-amine
CID 43130948
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768
3-(3-aminobutylsulfanyl)phenol
CID 84667848
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
3-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine (CID 117032711) is 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine is COc1ccc(SCCC(C)N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine?
The InChIKey is ZNPLWXJWSTYRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8(13)5-6-15-9-3-4-11(14-2)10(12)7-9/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine?
4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine has a molecular weight of 245.78 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 117032711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).