7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol

C14H16O3S — CID 134201548

IUPAC7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol
SMILESC/C=C\C=C/C(=C/O)SC1=CCC=C(O)C=C1O
InChIInChI=1S/C14H16O3S/c1-2-3-4-7-12(10-15)18-14-8-5-6-11(16)9-13(14)17/h2-4,6-10,15-17H,5H2,1H3/b3-2-,7-4-,12-10-
InChIKeyJRPINRQSOKSYMJ-SKJKNTIYSA-N
MW264.35 g/mol
LogP4.42
Rot. Bonds4

About 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol

7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol (PubChem CID 134201548) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol.

Molecular Properties

Compound Name7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol
PubChem CID134201548
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol
SMILESC/C=C\C=C/C(=C/O)SC1=CCC=C(O)C=C1O
InChIInChI=1S/C14H16O3S/c1-2-3-4-7-12(10-15)18-14-8-5-6-11(16)9-13(14)17/h2-4,6-10,15-17H,5H2,1H3/b3-2-,7-4-,12-10-
InChIKeyJRPINRQSOKSYMJ-SKJKNTIYSA-N
XLogP4.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol?
The IUPAC name of 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol (CID 134201548) is 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol.
What is the SMILES notation for 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol?
The canonical SMILES for 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol is C/C=C\C=C/C(=C/O)SC1=CCC=C(O)C=C1O.
What is the InChIKey of 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol?
The InChIKey is JRPINRQSOKSYMJ-SKJKNTIYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-3-4-7-12(10-15)18-14-8-5-6-11(16)9-13(14)17/h2-4,6-10,15-17H,5H2,1H3/b3-2-,7-4-,12-10-.
What are the key properties of 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol?
7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol has a molecular weight of 264.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z,3Z,5Z)-1-hydroxyhepta-1,3,5-trien-2-yl]sulfanylcyclohepta-1,3,6-triene-1,3-diol is sourced from PubChem (CID 134201548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).