4-(3-methylphenyl)sulfinylbutan-1-amine

C11H17NOS — CID 81333367

IUPAC4-(3-methylphenyl)sulfinylbutan-1-amine
SMILESCc1cccc(S(=O)CCCCN)c1
InChIInChI=1S/C11H17NOS/c1-10-5-4-6-11(9-10)14(13)8-3-2-7-12/h4-6,9H,2-3,7-8,12H2,1H3
InChIKeyILSWYSKCHWEFDK-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.84
Rot. Bonds5

About 4-(3-methylphenyl)sulfinylbutan-1-amine

4-(3-methylphenyl)sulfinylbutan-1-amine (PubChem CID 81333367) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfinylbutan-1-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfinylbutan-1-amine
PubChem CID81333367
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4-(3-methylphenyl)sulfinylbutan-1-amine
SMILESCc1cccc(S(=O)CCCCN)c1
InChIInChI=1S/C11H17NOS/c1-10-5-4-6-11(9-10)14(13)8-3-2-7-12/h4-6,9H,2-3,7-8,12H2,1H3
InChIKeyILSWYSKCHWEFDK-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-methylphenyl)sulfinylbutan-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

4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859224
N-methyl-2-(3-methylphenyl)sulfinylethanamine
CID 64655016
3-aminopropyl 3-methylbenzenesulfinate
CID 134416263
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
6-(3-methylphenyl)sulfinyl-N-propylhexan-3-amine
CID 106808022
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
pentan-1-amine;1,3-xylene
CID 174917412
1-(4-fluorophenyl)-3-(3-methylphenyl)sulfinylpropan-1-one
CID 64640763
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502
5-(4-bromophenyl)sulfinylpentan-1-amine
CID 81328453

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfinylbutan-1-amine?
The IUPAC name of 4-(3-methylphenyl)sulfinylbutan-1-amine (CID 81333367) is 4-(3-methylphenyl)sulfinylbutan-1-amine.
What is the SMILES notation for 4-(3-methylphenyl)sulfinylbutan-1-amine?
The canonical SMILES for 4-(3-methylphenyl)sulfinylbutan-1-amine is Cc1cccc(S(=O)CCCCN)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfinylbutan-1-amine?
The InChIKey is ILSWYSKCHWEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-10-5-4-6-11(9-10)14(13)8-3-2-7-12/h4-6,9H,2-3,7-8,12H2,1H3.
What are the key properties of 4-(3-methylphenyl)sulfinylbutan-1-amine?
4-(3-methylphenyl)sulfinylbutan-1-amine has a molecular weight of 211.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfinylbutan-1-amine is sourced from PubChem (CID 81333367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).