(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine

C13H25NS — CID 154930363

IUPAC(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine
SMILESC=C(C)CC(CCCCC)CS/C=C\N
InChIInChI=1S/C13H25NS/c1-4-5-6-7-13(10-12(2)3)11-15-9-8-14/h8-9,13H,2,4-7,10-11,14H2,1,3H3/b9-8-
InChIKeyPMIKLXSUZGUHOA-HJWRWDBZSA-N
MW227.42 g/mol
LogP4.31
Rot. Bonds9

About (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine

(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine (PubChem CID 154930363) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine
PubChem CID154930363
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine
SMILESC=C(C)CC(CCCCC)CS/C=C\N
InChIInChI=1S/C13H25NS/c1-4-5-6-7-13(10-12(2)3)11-15-9-8-14/h8-9,13H,2,4-7,10-11,14H2,1,3H3/b9-8-
InChIKeyPMIKLXSUZGUHOA-HJWRWDBZSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.31
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 (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine?
The IUPAC name of (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine (CID 154930363) is (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine.
What is the SMILES notation for (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine?
The canonical SMILES for (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine is C=C(C)CC(CCCCC)CS/C=C\N.
What is the InChIKey of (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine?
The InChIKey is PMIKLXSUZGUHOA-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H25NS/c1-4-5-6-7-13(10-12(2)3)11-15-9-8-14/h8-9,13H,2,4-7,10-11,14H2,1,3H3/b9-8-.
What are the key properties of (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine?
(Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine has a molecular weight of 227.42 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(2-methylprop-2-enyl)heptylsulfanyl]ethenamine is sourced from PubChem (CID 154930363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).