(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine

C13H25NS — CID 155371754

IUPAC(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine
SMILESC=C/C=C(\CC(C)SCC)NCCCC
InChIInChI=1S/C13H25NS/c1-5-8-10-14-13(9-6-2)11-12(4)15-7-3/h6,9,12,14H,2,5,7-8,10-11H2,1,3-4H3/b13-9+
InChIKeyKFWXKZDPNUVKOP-UKTHLTGXSA-N
MW227.42 g/mol
LogP3.98
Rot. Bonds9

About (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine

(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine (PubChem CID 155371754) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine.

Molecular Properties

Compound Name(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine
PubChem CID155371754
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine
SMILESC=C/C=C(\CC(C)SCC)NCCCC
InChIInChI=1S/C13H25NS/c1-5-8-10-14-13(9-6-2)11-12(4)15-7-3/h6,9,12,14H,2,5,7-8,10-11H2,1,3-4H3/b13-9+
InChIKeyKFWXKZDPNUVKOP-UKTHLTGXSA-N
XLogP3.98
TPSA12.03 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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine?
The IUPAC name of (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine (CID 155371754) is (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine.
What is the SMILES notation for (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine?
The canonical SMILES for (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine is C=C/C=C(\CC(C)SCC)NCCCC.
What is the InChIKey of (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine?
The InChIKey is KFWXKZDPNUVKOP-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-8-10-14-13(9-6-2)11-12(4)15-7-3/h6,9,12,14H,2,5,7-8,10-11H2,1,3-4H3/b13-9+.
What are the key properties of (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine?
(3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine has a molecular weight of 227.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-butyl-6-ethylsulfanylhepta-1,3-dien-4-amine is sourced from PubChem (CID 155371754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).