3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine

C11H16FNS — CID 117032656

IUPAC3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
SMILESCc1cc(F)ccc1SC(C)CCN
InChIInChI=1S/C11H16FNS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,7,9H,5-6,13H2,1-2H3
InChIKeyWJZJQTOUZYXJAJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.96
Rot. Bonds4

About 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine

3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine (PubChem CID 117032656) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
PubChem CID117032656
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
SMILESCc1cc(F)ccc1SC(C)CCN
InChIInChI=1S/C11H16FNS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,7,9H,5-6,13H2,1-2H3
InChIKeyWJZJQTOUZYXJAJ-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-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

2-(4-fluoro-2-methylphenyl)sulfanylpropan-1-amine
CID 82505973
2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035470
(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
4-fluoro-2-methyl-1-(1,2,2-trifluoroethylsulfanyl)benzene
CID 175022651
3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
CID 117032659
3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753414
1-fluoro-4-methylbenzene;3-methylbutan-1-amine
CID 178163375
1-(2,4-difluorophenyl)-2-methylbutane-1,4-diamine
CID 116934030
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
(5-fluoro-2-propan-2-ylsulfanylphenyl)methanamine
CID 63673498
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 76883620

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine (CID 117032656) is 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine is Cc1cc(F)ccc1SC(C)CCN.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine?
The InChIKey is WJZJQTOUZYXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-8-7-10(12)3-4-11(8)14-9(2)5-6-13/h3-4,7,9H,5-6,13H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine?
3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine has a molecular weight of 213.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 117032656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).