4-phenylsulfanylbutan-1-amine

C10H15NS — CID 14708924

IUPAC4-phenylsulfanylbutan-1-amine
SMILESNCCCCSc1ccccc1
InChIInChI=1S/C10H15NS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKeyGRPAOOCSJBDSSF-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.52
Rot. Bonds5

About 4-phenylsulfanylbutan-1-amine

4-phenylsulfanylbutan-1-amine (PubChem CID 14708924) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 4-phenylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4-phenylsulfanylbutan-1-amine
PubChem CID14708924
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name4-phenylsulfanylbutan-1-amine
SMILESNCCCCSc1ccccc1
InChIInChI=1S/C10H15NS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKeyGRPAOOCSJBDSSF-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbutan-1-amine?
The IUPAC name of 4-phenylsulfanylbutan-1-amine (CID 14708924) is 4-phenylsulfanylbutan-1-amine.
What is the SMILES notation for 4-phenylsulfanylbutan-1-amine?
The canonical SMILES for 4-phenylsulfanylbutan-1-amine is NCCCCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutan-1-amine?
The InChIKey is GRPAOOCSJBDSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2.
What are the key properties of 4-phenylsulfanylbutan-1-amine?
4-phenylsulfanylbutan-1-amine has a molecular weight of 181.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutan-1-amine is sourced from PubChem (CID 14708924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).