(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine

C16H29NS — CID 143954830

IUPAC(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine
SMILESC=C/C=C(\C=C(/C)CCCN)SCC(CC)CC
InChIInChI=1S/C16H29NS/c1-5-9-16(12-14(4)10-8-11-17)18-13-15(6-2)7-3/h5,9,12,15H,1,6-8,10-11,13,17H2,2-4H3/b14-12+,16-9+
InChIKeyRQNMPOWTMIWYDY-JUKXXBMLSA-N
MW267.48 g/mol
LogP4.91
Rot. Bonds10

About (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine

(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine (PubChem CID 143954830) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine.

Molecular Properties

Compound Name(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine
PubChem CID143954830
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine
SMILESC=C/C=C(\C=C(/C)CCCN)SCC(CC)CC
InChIInChI=1S/C16H29NS/c1-5-9-16(12-14(4)10-8-11-17)18-13-15(6-2)7-3/h5,9,12,15H,1,6-8,10-11,13,17H2,2-4H3/b14-12+,16-9+
InChIKeyRQNMPOWTMIWYDY-JUKXXBMLSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine?
The IUPAC name of (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine (CID 143954830) is (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine.
What is the SMILES notation for (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine?
The canonical SMILES for (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine is C=C/C=C(\C=C(/C)CCCN)SCC(CC)CC.
What is the InChIKey of (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine?
The InChIKey is RQNMPOWTMIWYDY-JUKXXBMLSA-N. The full InChI is InChI=1S/C16H29NS/c1-5-9-16(12-14(4)10-8-11-17)18-13-15(6-2)7-3/h5,9,12,15H,1,6-8,10-11,13,17H2,2-4H3/b14-12+,16-9+.
What are the key properties of (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine?
(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine has a molecular weight of 267.48 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine is sourced from PubChem (CID 143954830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).