(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine

C17H29NS — CID 143954790

IUPAC(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine
SMILESC=C/C=C(\C=C(/CC)CCCN)SCC1CCCC1
InChIInChI=1S/C17H29NS/c1-3-8-17(13-15(4-2)11-7-12-18)19-14-16-9-5-6-10-16/h3,8,13,16H,1,4-7,9-12,14,18H2,2H3/b15-13+,17-8+
InChIKeyZICUQAIFZQYLHT-SFFIYBTHSA-N
MW279.49 g/mol
LogP5.05
Rot. Bonds9

About (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine

(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine (PubChem CID 143954790) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine.

Molecular Properties

Compound Name(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine
PubChem CID143954790
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine
SMILESC=C/C=C(\C=C(/CC)CCCN)SCC1CCCC1
InChIInChI=1S/C17H29NS/c1-3-8-17(13-15(4-2)11-7-12-18)19-14-16-9-5-6-10-16/h3,8,13,16H,1,4-7,9-12,14,18H2,2H3/b15-13+,17-8+
InChIKeyZICUQAIFZQYLHT-SFFIYBTHSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[6-Tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
CID 134446995
4-Methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
CID 54462445
(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
CID 89263014
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
3-(5-Butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine
CID 91333753
3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
CID 130458750
2-(4-Hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
CID 134316613
(6-Ethyl-4-ethylsulfanylcyclohexa-2,4-dien-1-yl)methanamine
CID 134320290
[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine
CID 134389949
(E,4R)-6-[(Z)-1-but-1-en-2-ylsulfanylprop-1-enyl]-4-methylnon-6-en-2-amine
CID 138528345
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine?
The IUPAC name of (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine (CID 143954790) is (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine.
What is the SMILES notation for (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine?
The canonical SMILES for (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine is C=C/C=C(\C=C(/CC)CCCN)SCC1CCCC1.
What is the InChIKey of (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine?
The InChIKey is ZICUQAIFZQYLHT-SFFIYBTHSA-N. The full InChI is InChI=1S/C17H29NS/c1-3-8-17(13-15(4-2)11-7-12-18)19-14-16-9-5-6-10-16/h3,8,13,16H,1,4-7,9-12,14,18H2,2H3/b15-13+,17-8+.
What are the key properties of (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine?
(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine has a molecular weight of 279.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine is sourced from PubChem (CID 143954790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).