(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid

C10H14O4S — CID 90182596

IUPAC(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid
SMILESO=C(S)OC1/C=C\CCC(C(=O)O)CC1
InChIInChI=1S/C10H14O4S/c11-9(12)7-3-1-2-4-8(6-5-7)14-10(13)15/h2,4,7-8H,1,3,5-6H2,(H,11,12)(H,13,15)/b4-2-
InChIKeyLHBBSYQOCSLIBH-RQOWECAXSA-N
MW230.28 g/mol
LogP2.25
Rot. Bonds2

About (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid

(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid (PubChem CID 90182596) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid
PubChem CID90182596
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid
SMILESO=C(S)OC1/C=C\CCC(C(=O)O)CC1
InChIInChI=1S/C10H14O4S/c11-9(12)7-3-1-2-4-8(6-5-7)14-10(13)15/h2,4,7-8H,1,3,5-6H2,(H,11,12)(H,13,15)/b4-2-
InChIKeyLHBBSYQOCSLIBH-RQOWECAXSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid (CID 90182596) is (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid is O=C(S)OC1/C=C\CCC(C(=O)O)CC1.
What is the InChIKey of (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid?
The InChIKey is LHBBSYQOCSLIBH-RQOWECAXSA-N. The full InChI is InChI=1S/C10H14O4S/c11-9(12)7-3-1-2-4-8(6-5-7)14-10(13)15/h2,4,7-8H,1,3,5-6H2,(H,11,12)(H,13,15)/b4-2-.
What are the key properties of (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid?
(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid has a molecular weight of 230.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 90182596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).