ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene

C17H28S — CID 172616518

IUPACethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C)SC(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C13H16S.2C2H6/c1-5-9-12(8-4)14-13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;
InChIKeyITOOUOBJHRMQGT-MYXXEYRISA-N
MW264.48 g/mol
LogP6.67
Rot. Bonds6

About ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene

ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene (PubChem CID 172616518) has the molecular formula C17H28S and a molecular weight of 264.48 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
PubChem CID172616518
Molecular FormulaC17H28S
Molecular Weight264.48 g/mol
Exact Mass264.19
IUPAC Nameethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C)SC(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C13H16S.2C2H6/c1-5-9-12(8-4)14-13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;
InChIKeyITOOUOBJHRMQGT-MYXXEYRISA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfanylocta-1,3,5,7-tetraene
CID 170360355
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 144783389
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
ethane;(2E,4E)-5-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-ol
CID 145045288
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-ol
CID 156838266
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
ethane;(3E,6E,7Z)-4-ethenyl-6-ethylidene-5-methylnona-1,3,7-triene
CID 143201659
ethane;ethene;(3Z,5Z,7Z)-5-ethenyl-4,6-dimethylnona-1,3,5,7-tetraene
CID 143865216
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene (CID 172616518) is ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene is C=C/C=C(\C=C)SC(/C=C\C)=C/C=C.CC.CC.
What is the InChIKey of ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The InChIKey is ITOOUOBJHRMQGT-MYXXEYRISA-N. The full InChI is InChI=1S/C13H16S.2C2H6/c1-5-9-12(8-4)14-13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;.
What are the key properties of ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene has a molecular weight of 264.48 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene is sourced from PubChem (CID 172616518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).