5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid

C16H20O2S — CID 114227721

IUPAC5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(SC2/C=C\CCCCC2)cc1C(=O)O
InChIInChI=1S/C16H20O2S/c1-12-9-10-14(11-15(12)16(17)18)19-13-7-5-3-2-4-6-8-13/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,17,18)/b7-5-
InChIKeyLERGZRAOBIQLDX-ALCCZGGFSA-N
MW276.40 g/mol
LogP4.67
Rot. Bonds3

About 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid

5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid (PubChem CID 114227721) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid
PubChem CID114227721
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(SC2/C=C\CCCCC2)cc1C(=O)O
InChIInChI=1S/C16H20O2S/c1-12-9-10-14(11-15(12)16(17)18)19-13-7-5-3-2-4-6-8-13/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,17,18)/b7-5-
InChIKeyLERGZRAOBIQLDX-ALCCZGGFSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid?
The IUPAC name of 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid (CID 114227721) is 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid?
The canonical SMILES for 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid is Cc1ccc(SC2/C=C\CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid?
The InChIKey is LERGZRAOBIQLDX-ALCCZGGFSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12-9-10-14(11-15(12)16(17)18)19-13-7-5-3-2-4-6-8-13/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,17,18)/b7-5-.
What are the key properties of 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid?
5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid has a molecular weight of 276.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 114227721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).