3-methyl-4-(2-sulfanylethyl)oxolan-2-one

C7H12O2S — CID 170072101

IUPAC3-methyl-4-(2-sulfanylethyl)oxolan-2-one
SMILESCC1C(=O)OCC1CCS
InChIInChI=1S/C7H12O2S/c1-5-6(2-3-10)4-9-7(5)8/h5-6,10H,2-4H2,1H3
InChIKeyONKLWNOKUGSVDE-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.12
Rot. Bonds2

About 3-methyl-4-(2-sulfanylethyl)oxolan-2-one

3-methyl-4-(2-sulfanylethyl)oxolan-2-one (PubChem CID 170072101) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-methyl-4-(2-sulfanylethyl)oxolan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-sulfanylethyl)oxolan-2-one
PubChem CID170072101
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-methyl-4-(2-sulfanylethyl)oxolan-2-one
SMILESCC1C(=O)OCC1CCS
InChIInChI=1S/C7H12O2S/c1-5-6(2-3-10)4-9-7(5)8/h5-6,10H,2-4H2,1H3
InChIKeyONKLWNOKUGSVDE-UHFFFAOYSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-4-(2-sulfanylethyl)oxolan-2-one?
The IUPAC name of 3-methyl-4-(2-sulfanylethyl)oxolan-2-one (CID 170072101) is 3-methyl-4-(2-sulfanylethyl)oxolan-2-one.
What is the SMILES notation for 3-methyl-4-(2-sulfanylethyl)oxolan-2-one?
The canonical SMILES for 3-methyl-4-(2-sulfanylethyl)oxolan-2-one is CC1C(=O)OCC1CCS.
What is the InChIKey of 3-methyl-4-(2-sulfanylethyl)oxolan-2-one?
The InChIKey is ONKLWNOKUGSVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5-6(2-3-10)4-9-7(5)8/h5-6,10H,2-4H2,1H3.
What are the key properties of 3-methyl-4-(2-sulfanylethyl)oxolan-2-one?
3-methyl-4-(2-sulfanylethyl)oxolan-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-sulfanylethyl)oxolan-2-one is sourced from PubChem (CID 170072101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).