N-phenylsulfanylbutan-1-amine

C10H15NS — CID 13142425

IUPACN-phenylsulfanylbutan-1-amine
SMILESCCCCNSc1ccccc1
InChIInChI=1S/C10H15NS/c1-2-3-9-11-12-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyIXTMCRAEAIOTCL-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.08
Rot. Bonds5

About N-phenylsulfanylbutan-1-amine

N-phenylsulfanylbutan-1-amine (PubChem CID 13142425) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is N-phenylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-phenylsulfanylbutan-1-amine
PubChem CID13142425
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC NameN-phenylsulfanylbutan-1-amine
SMILESCCCCNSc1ccccc1
InChIInChI=1S/C10H15NS/c1-2-3-9-11-12-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyIXTMCRAEAIOTCL-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenylsulfanylbutan-1-amine?
The IUPAC name of N-phenylsulfanylbutan-1-amine (CID 13142425) is N-phenylsulfanylbutan-1-amine.
What is the SMILES notation for N-phenylsulfanylbutan-1-amine?
The canonical SMILES for N-phenylsulfanylbutan-1-amine is CCCCNSc1ccccc1.
What is the InChIKey of N-phenylsulfanylbutan-1-amine?
The InChIKey is IXTMCRAEAIOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-3-9-11-12-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3.
What are the key properties of N-phenylsulfanylbutan-1-amine?
N-phenylsulfanylbutan-1-amine has a molecular weight of 181.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylsulfanylbutan-1-amine is sourced from PubChem (CID 13142425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).