4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine

C11H19NS — CID 170584303

IUPAC4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSC1=CCCC=C1
InChIInChI=1S/C11H19NS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h3,7-8,12H,2,4-6,9-10H2,1H3
InChIKeyKQGKTZWHENMIHP-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.95
Rot. Bonds6

About 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine

4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine (PubChem CID 170584303) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine
PubChem CID170584303
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSC1=CCCC=C1
InChIInChI=1S/C11H19NS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h3,7-8,12H,2,4-6,9-10H2,1H3
InChIKeyKQGKTZWHENMIHP-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine (CID 170584303) is 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine is CNCCCCSC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine?
The InChIKey is KQGKTZWHENMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h3,7-8,12H,2,4-6,9-10H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine?
4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine has a molecular weight of 197.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 170584303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).