2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid

C15H16O2S — CID 143216600

IUPAC2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid
SMILESC=C/C=C\C=C(/C)CSc1ccccc1C(=O)O
InChIInChI=1S/C15H16O2S/c1-3-4-5-8-12(2)11-18-14-10-7-6-9-13(14)15(16)17/h3-10H,1,11H2,2H3,(H,16,17)/b5-4-,12-8+
InChIKeyHZFFUGVXSDCOQL-KVIXIMHDSA-N
MW260.36 g/mol
LogP4.17
Rot. Bonds6

About 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid

2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid (PubChem CID 143216600) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid
PubChem CID143216600
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid
SMILESC=C/C=C\C=C(/C)CSc1ccccc1C(=O)O
InChIInChI=1S/C15H16O2S/c1-3-4-5-8-12(2)11-18-14-10-7-6-9-13(14)15(16)17/h3-10H,1,11H2,2H3,(H,16,17)/b5-4-,12-8+
InChIKeyHZFFUGVXSDCOQL-KVIXIMHDSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.17
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 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid (CID 143216600) is 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid is C=C/C=C\C=C(/C)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid?
The InChIKey is HZFFUGVXSDCOQL-KVIXIMHDSA-N. The full InChI is InChI=1S/C15H16O2S/c1-3-4-5-8-12(2)11-18-14-10-7-6-9-13(14)15(16)17/h3-10H,1,11H2,2H3,(H,16,17)/b5-4-,12-8+.
What are the key properties of 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid?
2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid has a molecular weight of 260.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylbenzoic acid is sourced from PubChem (CID 143216600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).