(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione

C10H12O2S — CID 5369950

IUPAC(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione
SMILESC=C1CCC/C=C\C2OC(=S)OC12
InChIInChI=1S/C10H12O2S/c1-7-5-3-2-4-6-8-9(7)12-10(13)11-8/h4,6,8-9H,1-3,5H2/b6-4-
InChIKeyJZCDXALAWUBXQR-XQRVVYSFSA-N
MW196.27 g/mol
LogP2.35
Rot. Bonds

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

(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione (PubChem CID 5369950) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione.

Molecular Properties

Compound Name(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione
PubChem CID5369950
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione
SMILESC=C1CCC/C=C\C2OC(=S)OC12
InChIInChI=1S/C10H12O2S/c1-7-5-3-2-4-6-8-9(7)12-10(13)11-8/h4,6,8-9H,1-3,5H2/b6-4-
InChIKeyJZCDXALAWUBXQR-XQRVVYSFSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione?
The IUPAC name of (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione (CID 5369950) is (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione.
What is the SMILES notation for (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione?
The canonical SMILES for (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione is C=C1CCC/C=C\C2OC(=S)OC12.
What is the InChIKey of (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione?
The InChIKey is JZCDXALAWUBXQR-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-5-3-2-4-6-8-9(7)12-10(13)11-8/h4,6,8-9H,1-3,5H2/b6-4-.
What are the key properties of (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione?
(4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione has a molecular weight of 196.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-9-methylidene-6,7,8,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxole-2-thione is sourced from PubChem (CID 5369950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).