N-pentyl-4-prop-2-enylsulfanylpentan-1-amine

C13H27NS — CID 173230807

IUPACN-pentyl-4-prop-2-enylsulfanylpentan-1-amine
SMILESC=CCSC(C)CCCNCCCCC
InChIInChI=1S/C13H27NS/c1-4-6-7-10-14-11-8-9-13(3)15-12-5-2/h5,13-14H,2,4,6-12H2,1,3H3
InChIKeyUXOKMFQOQPVVDN-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.85
Rot. Bonds11

About N-pentyl-4-prop-2-enylsulfanylpentan-1-amine

N-pentyl-4-prop-2-enylsulfanylpentan-1-amine (PubChem CID 173230807) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-pentyl-4-prop-2-enylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-pentyl-4-prop-2-enylsulfanylpentan-1-amine
PubChem CID173230807
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-pentyl-4-prop-2-enylsulfanylpentan-1-amine
SMILESC=CCSC(C)CCCNCCCCC
InChIInChI=1S/C13H27NS/c1-4-6-7-10-14-11-8-9-13(3)15-12-5-2/h5,13-14H,2,4,6-12H2,1,3H3
InChIKeyUXOKMFQOQPVVDN-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pentyl-4-prop-2-enylsulfanylpentan-1-amine?
The IUPAC name of N-pentyl-4-prop-2-enylsulfanylpentan-1-amine (CID 173230807) is N-pentyl-4-prop-2-enylsulfanylpentan-1-amine.
What is the SMILES notation for N-pentyl-4-prop-2-enylsulfanylpentan-1-amine?
The canonical SMILES for N-pentyl-4-prop-2-enylsulfanylpentan-1-amine is C=CCSC(C)CCCNCCCCC.
What is the InChIKey of N-pentyl-4-prop-2-enylsulfanylpentan-1-amine?
The InChIKey is UXOKMFQOQPVVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-4-6-7-10-14-11-8-9-13(3)15-12-5-2/h5,13-14H,2,4,6-12H2,1,3H3.
What are the key properties of N-pentyl-4-prop-2-enylsulfanylpentan-1-amine?
N-pentyl-4-prop-2-enylsulfanylpentan-1-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-4-prop-2-enylsulfanylpentan-1-amine is sourced from PubChem (CID 173230807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).