(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one

C11H14OS2 — CID 11138850

IUPAC(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one
SMILESC/C=C1\SC(=O)SC1C1=CCCCC1
InChIInChI=1S/C11H14OS2/c1-2-9-10(14-11(12)13-9)8-6-4-3-5-7-8/h2,6,10H,3-5,7H2,1H3/b9-2-
InChIKeyWCUQEURUXHTNKI-MBXJOHMKSA-N
MW226.37 g/mol
LogP4.36
Rot. Bonds1

About (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one

(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one (PubChem CID 11138850) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one.

Molecular Properties

Compound Name(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one
PubChem CID11138850
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one
SMILESC/C=C1\SC(=O)SC1C1=CCCCC1
InChIInChI=1S/C11H14OS2/c1-2-9-10(14-11(12)13-9)8-6-4-3-5-7-8/h2,6,10H,3-5,7H2,1H3/b9-2-
InChIKeyWCUQEURUXHTNKI-MBXJOHMKSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one?
The IUPAC name of (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one (CID 11138850) is (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one.
What is the SMILES notation for (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one?
The canonical SMILES for (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one is C/C=C1\SC(=O)SC1C1=CCCCC1.
What is the InChIKey of (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one?
The InChIKey is WCUQEURUXHTNKI-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H14OS2/c1-2-9-10(14-11(12)13-9)8-6-4-3-5-7-8/h2,6,10H,3-5,7H2,1H3/b9-2-.
What are the key properties of (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one?
(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one has a molecular weight of 226.37 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one is sourced from PubChem (CID 11138850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).