4-(2,5-dimethylphenyl)sulfanylbutan-2-amine

C12H19NS — CID 64650590

IUPAC4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
SMILESCc1ccc(C)c(SCCC(C)N)c1
InChIInChI=1S/C12H19NS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8,11H,6-7,13H2,1-3H3
InChIKeyCVMVWZXKJKQPJZ-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.13
Rot. Bonds4

About 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine

4-(2,5-dimethylphenyl)sulfanylbutan-2-amine (PubChem CID 64650590) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
PubChem CID64650590
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
SMILESCc1ccc(C)c(SCCC(C)N)c1
InChIInChI=1S/C12H19NS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8,11H,6-7,13H2,1-3H3
InChIKeyCVMVWZXKJKQPJZ-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,5-dimethylphenyl)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

6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
2-(2,5-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 55241118
4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 55142966
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
1-(2,5-dimethylphenyl)sulfanylethanamine
CID 117032475
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
5-(2,5-dimethylphenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65255604
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62584860
5-(2-methylphenyl)sulfanylpentan-2-amine
CID 64649281
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808303
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine (CID 64650590) is 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine is Cc1ccc(C)c(SCCC(C)N)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The InChIKey is CVMVWZXKJKQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9-4-5-10(2)12(8-9)14-7-6-11(3)13/h4-5,8,11H,6-7,13H2,1-3H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine has a molecular weight of 209.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 64650590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).