4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine

C11H23NS — CID 102672098

IUPAC4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine
SMILESC=CCSCCNCCCC(C)C
InChIInChI=1S/C11H23NS/c1-4-9-13-10-8-12-7-5-6-11(2)3/h4,11-12H,1,5-10H2,2-3H3
InChIKeyYQHOYQBWGNTYCJ-UHFFFAOYSA-N
MW201.38 g/mol
LogP2.93
Rot. Bonds9

About 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine

4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine (PubChem CID 102672098) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine.

Molecular Properties

Compound Name4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine
PubChem CID102672098
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine
SMILESC=CCSCCNCCCC(C)C
InChIInChI=1S/C11H23NS/c1-4-9-13-10-8-12-7-5-6-11(2)3/h4,11-12H,1,5-10H2,2-3H3
InChIKeyYQHOYQBWGNTYCJ-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.93
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 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine?
The IUPAC name of 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine (CID 102672098) is 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine.
What is the SMILES notation for 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine?
The canonical SMILES for 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine is C=CCSCCNCCCC(C)C.
What is the InChIKey of 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine?
The InChIKey is YQHOYQBWGNTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-4-9-13-10-8-12-7-5-6-11(2)3/h4,11-12H,1,5-10H2,2-3H3.
What are the key properties of 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine?
4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine has a molecular weight of 201.38 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-prop-2-enylsulfanylethyl)pentan-1-amine is sourced from PubChem (CID 102672098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).