ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol

C17H34OS — CID 142005760

IUPACethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol
SMILESC=C/C=C(\C=C/C)S/C(=C/C)CO.CC.CC.CC
InChIInChI=1S/C11H16OS.3C2H6/c1-4-7-11(8-5-2)13-10(6-3)9-12;3*1-2/h4-8,12H,1,9H2,2-3H3;3*1-2H3/b8-5-,10-6+,11-7+;;;
InChIKeyOWURRAKZCFWOMV-UOGZYNQFSA-N
MW286.52 g/mol
LogP6.34
Rot. Bonds5

About ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol

ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol (PubChem CID 142005760) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol.

Molecular Properties

Compound Nameethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol
PubChem CID142005760
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC Nameethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol
SMILESC=C/C=C(\C=C/C)S/C(=C/C)CO.CC.CC.CC
InChIInChI=1S/C11H16OS.3C2H6/c1-4-7-11(8-5-2)13-10(6-3)9-12;3*1-2/h4-8,12H,1,9H2,2-3H3;3*1-2H3/b8-5-,10-6+,11-7+;;;
InChIKeyOWURRAKZCFWOMV-UOGZYNQFSA-N
XLogP6.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The IUPAC name of ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol (CID 142005760) is ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol.
What is the SMILES notation for ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The canonical SMILES for ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol is C=C/C=C(\C=C/C)S/C(=C/C)CO.CC.CC.CC.
What is the InChIKey of ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The InChIKey is OWURRAKZCFWOMV-UOGZYNQFSA-N. The full InChI is InChI=1S/C11H16OS.3C2H6/c1-4-7-11(8-5-2)13-10(6-3)9-12;3*1-2/h4-8,12H,1,9H2,2-3H3;3*1-2H3/b8-5-,10-6+,11-7+;;;.
What are the key properties of ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol has a molecular weight of 286.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol is sourced from PubChem (CID 142005760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).