ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol

C14H22O2S — CID 143605936

IUPACethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol
SMILESC=C(O)/C=C\C(=C)S/C(=C/C=C\C)CO.CC
InChIInChI=1S/C12H16O2S.C2H6/c1-4-5-6-12(9-13)15-11(3)8-7-10(2)14;1-2/h4-8,13-14H,2-3,9H2,1H3;1-2H3/b5-4-,8-7-,12-6+;
InChIKeyDNWBIAYOIBQVHQ-IZNPZHSVSA-N
MW254.39 g/mol
LogP4.34
Rot. Bonds6

About ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol

ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol (PubChem CID 143605936) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol
PubChem CID143605936
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Nameethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol
SMILESC=C(O)/C=C\C(=C)S/C(=C/C=C\C)CO.CC
InChIInChI=1S/C12H16O2S.C2H6/c1-4-5-6-12(9-13)15-11(3)8-7-10(2)14;1-2/h4-8,13-14H,2-3,9H2,1H3;1-2H3/b5-4-,8-7-,12-6+;
InChIKeyDNWBIAYOIBQVHQ-IZNPZHSVSA-N
XLogP4.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol?
The IUPAC name of ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol (CID 143605936) is ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol.
What is the SMILES notation for ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol?
The canonical SMILES for ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol is C=C(O)/C=C\C(=C)S/C(=C/C=C\C)CO.CC.
What is the InChIKey of ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol?
The InChIKey is DNWBIAYOIBQVHQ-IZNPZHSVSA-N. The full InChI is InChI=1S/C12H16O2S.C2H6/c1-4-5-6-12(9-13)15-11(3)8-7-10(2)14;1-2/h4-8,13-14H,2-3,9H2,1H3;1-2H3/b5-4-,8-7-,12-6+;.
What are the key properties of ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol?
ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol has a molecular weight of 254.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]sulfanylhexa-2,4-dien-1-ol is sourced from PubChem (CID 143605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).