[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane

C7H12O3S — CID 172576373

IUPAC[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane
SMILESC=C/C=C(\C=C/C)S(O)(O)O
InChIInChI=1S/C7H12O3S/c1-3-5-7(6-4-2)11(8,9)10/h3-6,8-10H,1H2,2H3/b6-4-,7-5+
InChIKeyMOCXOBPDTWQORJ-XGXWUAJZSA-N
MW176.24 g/mol
LogP2.86
Rot. Bonds3

About [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane

[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane (PubChem CID 172576373) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane.

Molecular Properties

Compound Name[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane
PubChem CID172576373
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane
SMILESC=C/C=C(\C=C/C)S(O)(O)O
InChIInChI=1S/C7H12O3S/c1-3-5-7(6-4-2)11(8,9)10/h3-6,8-10H,1H2,2H3/b6-4-,7-5+
InChIKeyMOCXOBPDTWQORJ-XGXWUAJZSA-N
XLogP2.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylhepta-1,3,5-triene-4-sulfonamide
CID 123396879
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-triene
CID 134243944
(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 87112963
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
ethane;(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 142253668
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
N,N-dimethylhepta-1,3,5-trien-4-amine
CID 72511358
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-ol
CID 156838266
(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid
CID 143329930

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane?
The IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane (CID 172576373) is [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane.
What is the SMILES notation for [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane?
The canonical SMILES for [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane is C=C/C=C(\C=C/C)S(O)(O)O.
What is the InChIKey of [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane?
The InChIKey is MOCXOBPDTWQORJ-XGXWUAJZSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-5-7(6-4-2)11(8,9)10/h3-6,8-10H,1H2,2H3/b6-4-,7-5+.
What are the key properties of [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane?
[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane has a molecular weight of 176.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane is sourced from PubChem (CID 172576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).