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

C11H16OS — CID 142005761

IUPAC(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
InChIInChI=1S/C11H16OS/c1-4-7-11(8-5-2)13-10(6-3)9-12/h4-8,12H,1,9H2,2-3H3/b8-5-,10-6+,11-7+
InChIKeyGKHUYIXEFNJNAP-HRZUHTECSA-N
MW196.31 g/mol
LogP3.26
Rot. Bonds5

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

(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol (PubChem CID 142005761) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol
PubChem CID142005761
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(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
InChIInChI=1S/C11H16OS/c1-4-7-11(8-5-2)13-10(6-3)9-12/h4-8,12H,1,9H2,2-3H3/b8-5-,10-6+,11-7+
InChIKeyGKHUYIXEFNJNAP-HRZUHTECSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.26
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 (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The IUPAC name of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol (CID 142005761) is (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The canonical SMILES for (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.
What is the InChIKey of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
The InChIKey is GKHUYIXEFNJNAP-HRZUHTECSA-N. The full InChI is InChI=1S/C11H16OS/c1-4-7-11(8-5-2)13-10(6-3)9-12/h4-8,12H,1,9H2,2-3H3/b8-5-,10-6+,11-7+.
What are the key properties of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol?
(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol has a molecular weight of 196.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylbut-2-en-1-ol is sourced from PubChem (CID 142005761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).