4,4-dimethyloxolane-3-thiol

C6H12OS — CID 130703630

IUPAC4,4-dimethyloxolane-3-thiol
SMILESCC1(C)COCC1S
InChIInChI=1S/C6H12OS/c1-6(2)4-7-3-5(6)8/h5,8H,3-4H2,1-2H3
InChIKeySQLONZPIKBPXDK-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.34
Rot. Bonds

About 4,4-dimethyloxolane-3-thiol

4,4-dimethyloxolane-3-thiol (PubChem CID 130703630) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4,4-dimethyloxolane-3-thiol.

Molecular Properties

Compound Name4,4-dimethyloxolane-3-thiol
PubChem CID130703630
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4,4-dimethyloxolane-3-thiol
SMILESCC1(C)COCC1S
InChIInChI=1S/C6H12OS/c1-6(2)4-7-3-5(6)8/h5,8H,3-4H2,1-2H3
InChIKeySQLONZPIKBPXDK-UHFFFAOYSA-N
XLogP1.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxolane-3-thiol?
The IUPAC name of 4,4-dimethyloxolane-3-thiol (CID 130703630) is 4,4-dimethyloxolane-3-thiol.
What is the SMILES notation for 4,4-dimethyloxolane-3-thiol?
The canonical SMILES for 4,4-dimethyloxolane-3-thiol is CC1(C)COCC1S.
What is the InChIKey of 4,4-dimethyloxolane-3-thiol?
The InChIKey is SQLONZPIKBPXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(2)4-7-3-5(6)8/h5,8H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyloxolane-3-thiol?
4,4-dimethyloxolane-3-thiol has a molecular weight of 132.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxolane-3-thiol is sourced from PubChem (CID 130703630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).