(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione

C9H12O2S — CID 5368933

IUPAC(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione
SMILESS=C1OC2/C=C\CCCCC2O1
InChIInChI=1S/C9H12O2S/c12-9-10-7-5-3-1-2-4-6-8(7)11-9/h3,5,7-8H,1-2,4,6H2/b5-3-
InChIKeyVNYUAYVJJQELKW-HYXAFXHYSA-N
MW184.26 g/mol
LogP2.19
Rot. Bonds

About (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione

(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione (PubChem CID 5368933) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione.

Molecular Properties

Compound Name(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione
PubChem CID5368933
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione
SMILESS=C1OC2/C=C\CCCCC2O1
InChIInChI=1S/C9H12O2S/c12-9-10-7-5-3-1-2-4-6-8(7)11-9/h3,5,7-8H,1-2,4,6H2/b5-3-
InChIKeyVNYUAYVJJQELKW-HYXAFXHYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione?
The IUPAC name of (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione (CID 5368933) is (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione.
What is the SMILES notation for (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione?
The canonical SMILES for (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione is S=C1OC2/C=C\CCCCC2O1.
What is the InChIKey of (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione?
The InChIKey is VNYUAYVJJQELKW-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H12O2S/c12-9-10-7-5-3-1-2-4-6-8(7)11-9/h3,5,7-8H,1-2,4,6H2/b5-3-.
What are the key properties of (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione?
(4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-2-thione is sourced from PubChem (CID 5368933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).