N-(3-pentylsulfanylpropyl)hexan-1-amine

C14H31NS — CID 90934079

IUPACN-(3-pentylsulfanylpropyl)hexan-1-amine
SMILESCCCCCCNCCCSCCCCC
InChIInChI=1S/C14H31NS/c1-3-5-7-8-11-15-12-10-14-16-13-9-6-4-2/h15H,3-14H2,1-2H3
InChIKeyREZCWCOCVCGLRP-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.47
Rot. Bonds13

About N-(3-pentylsulfanylpropyl)hexan-1-amine

N-(3-pentylsulfanylpropyl)hexan-1-amine (PubChem CID 90934079) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is N-(3-pentylsulfanylpropyl)hexan-1-amine.

Molecular Properties

Compound NameN-(3-pentylsulfanylpropyl)hexan-1-amine
PubChem CID90934079
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC NameN-(3-pentylsulfanylpropyl)hexan-1-amine
SMILESCCCCCCNCCCSCCCCC
InChIInChI=1S/C14H31NS/c1-3-5-7-8-11-15-12-10-14-16-13-9-6-4-2/h15H,3-14H2,1-2H3
InChIKeyREZCWCOCVCGLRP-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.47
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-(3-pentylsulfanylpropyl)hexan-1-amine?
The IUPAC name of N-(3-pentylsulfanylpropyl)hexan-1-amine (CID 90934079) is N-(3-pentylsulfanylpropyl)hexan-1-amine.
What is the SMILES notation for N-(3-pentylsulfanylpropyl)hexan-1-amine?
The canonical SMILES for N-(3-pentylsulfanylpropyl)hexan-1-amine is CCCCCCNCCCSCCCCC.
What is the InChIKey of N-(3-pentylsulfanylpropyl)hexan-1-amine?
The InChIKey is REZCWCOCVCGLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-3-5-7-8-11-15-12-10-14-16-13-9-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of N-(3-pentylsulfanylpropyl)hexan-1-amine?
N-(3-pentylsulfanylpropyl)hexan-1-amine has a molecular weight of 245.48 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pentylsulfanylpropyl)hexan-1-amine is sourced from PubChem (CID 90934079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).