3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole

C9H14OS — CID 167024927

IUPAC3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole
SMILESC=CC1SOC2CCCCC21
InChIInChI=1S/C9H14OS/c1-2-9-7-5-3-4-6-8(7)10-11-9/h2,7-9H,1,3-6H2
InChIKeyJUCGSFCNWBOVCE-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.78
Rot. Bonds1

About 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole

3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole (PubChem CID 167024927) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole.

Molecular Properties

Compound Name3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole
PubChem CID167024927
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole
SMILESC=CC1SOC2CCCCC21
InChIInChI=1S/C9H14OS/c1-2-9-7-5-3-4-6-8(7)10-11-9/h2,7-9H,1,3-6H2
InChIKeyJUCGSFCNWBOVCE-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole?
The IUPAC name of 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole (CID 167024927) is 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole.
What is the SMILES notation for 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole?
The canonical SMILES for 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole is C=CC1SOC2CCCCC21.
What is the InChIKey of 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole?
The InChIKey is JUCGSFCNWBOVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-9-7-5-3-4-6-8(7)10-11-9/h2,7-9H,1,3-6H2.
What are the key properties of 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole?
3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole has a molecular weight of 170.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3a,4,5,6,7,7a-hexahydro-3H-benzo[d]oxathiole is sourced from PubChem (CID 167024927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).