4-phenylsulfanyl-N-propylbutan-1-amine

C13H21NS — CID 62584634

IUPAC4-phenylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSc1ccccc1
InChIInChI=1S/C13H21NS/c1-2-10-14-11-6-7-12-15-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyRIVPFZLNXRNRGW-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.56
Rot. Bonds8

About 4-phenylsulfanyl-N-propylbutan-1-amine

4-phenylsulfanyl-N-propylbutan-1-amine (PubChem CID 62584634) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-phenylsulfanyl-N-propylbutan-1-amine
PubChem CID62584634
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name4-phenylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSc1ccccc1
InChIInChI=1S/C13H21NS/c1-2-10-14-11-6-7-12-15-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyRIVPFZLNXRNRGW-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.56
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-phenylsulfanyl-N-propylbutan-1-amine?
The IUPAC name of 4-phenylsulfanyl-N-propylbutan-1-amine (CID 62584634) is 4-phenylsulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-phenylsulfanyl-N-propylbutan-1-amine?
The canonical SMILES for 4-phenylsulfanyl-N-propylbutan-1-amine is CCCNCCCCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-N-propylbutan-1-amine?
The InChIKey is RIVPFZLNXRNRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-10-14-11-6-7-12-15-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3.
What are the key properties of 4-phenylsulfanyl-N-propylbutan-1-amine?
4-phenylsulfanyl-N-propylbutan-1-amine has a molecular weight of 223.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-propylbutan-1-amine is sourced from PubChem (CID 62584634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).