N-phenylsulfanylpropan-1-amine

C9H13NS — CID 14919612

IUPACN-phenylsulfanylpropan-1-amine
SMILESCCCNSc1ccccc1
InChIInChI=1S/C9H13NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyGQIXUUHSKHAMNJ-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.69
Rot. Bonds4

About N-phenylsulfanylpropan-1-amine

N-phenylsulfanylpropan-1-amine (PubChem CID 14919612) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-phenylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-phenylsulfanylpropan-1-amine
PubChem CID14919612
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-phenylsulfanylpropan-1-amine
SMILESCCCNSc1ccccc1
InChIInChI=1S/C9H13NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyGQIXUUHSKHAMNJ-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.69
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-phenylsulfanylpropan-1-amine?
The IUPAC name of N-phenylsulfanylpropan-1-amine (CID 14919612) is N-phenylsulfanylpropan-1-amine.
What is the SMILES notation for N-phenylsulfanylpropan-1-amine?
The canonical SMILES for N-phenylsulfanylpropan-1-amine is CCCNSc1ccccc1.
What is the InChIKey of N-phenylsulfanylpropan-1-amine?
The InChIKey is GQIXUUHSKHAMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of N-phenylsulfanylpropan-1-amine?
N-phenylsulfanylpropan-1-amine has a molecular weight of 167.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylsulfanylpropan-1-amine is sourced from PubChem (CID 14919612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).