3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole

C7H12OS — CID 67194939

IUPAC3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
SMILESC1CCC2SCOC2C1
InChIInChI=1S/C7H12OS/c1-2-4-7-6(3-1)8-5-9-7/h6-7H,1-5H2
InChIKeyOFDDLSDBCWEDEU-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.02
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole (PubChem CID 67194939) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
PubChem CID67194939
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
SMILESC1CCC2SCOC2C1
InChIInChI=1S/C7H12OS/c1-2-4-7-6(3-1)8-5-9-7/h6-7H,1-5H2
InChIKeyOFDDLSDBCWEDEU-UHFFFAOYSA-N
XLogP2.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole (CID 67194939) is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole is C1CCC2SCOC2C1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The InChIKey is OFDDLSDBCWEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-4-7-6(3-1)8-5-9-7/h6-7H,1-5H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole has a molecular weight of 144.24 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole is sourced from PubChem (CID 67194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).