N-(2-propylsulfanylethyl)butan-1-amine

C9H21NS — CID 62577129

IUPACN-(2-propylsulfanylethyl)butan-1-amine
SMILESCCCCNCCSCCC
InChIInChI=1S/C9H21NS/c1-3-5-6-10-7-9-11-8-4-2/h10H,3-9H2,1-2H3
InChIKeyUPKVBEJRVGOOFU-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.52
Rot. Bonds8

About N-(2-propylsulfanylethyl)butan-1-amine

N-(2-propylsulfanylethyl)butan-1-amine (PubChem CID 62577129) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-(2-propylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-propylsulfanylethyl)butan-1-amine
PubChem CID62577129
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-(2-propylsulfanylethyl)butan-1-amine
SMILESCCCCNCCSCCC
InChIInChI=1S/C9H21NS/c1-3-5-6-10-7-9-11-8-4-2/h10H,3-9H2,1-2H3
InChIKeyUPKVBEJRVGOOFU-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
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 N-(2-propylsulfanylethyl)butan-1-amine?
The IUPAC name of N-(2-propylsulfanylethyl)butan-1-amine (CID 62577129) is N-(2-propylsulfanylethyl)butan-1-amine.
What is the SMILES notation for N-(2-propylsulfanylethyl)butan-1-amine?
The canonical SMILES for N-(2-propylsulfanylethyl)butan-1-amine is CCCCNCCSCCC.
What is the InChIKey of N-(2-propylsulfanylethyl)butan-1-amine?
The InChIKey is UPKVBEJRVGOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-6-10-7-9-11-8-4-2/h10H,3-9H2,1-2H3.
What are the key properties of N-(2-propylsulfanylethyl)butan-1-amine?
N-(2-propylsulfanylethyl)butan-1-amine has a molecular weight of 175.34 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 62577129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).