3-methylthiolan-2-one

C5H8OS — CID 10844373

IUPAC3-methylthiolan-2-one
SMILESCC1CCSC1=O
InChIInChI=1S/C5H8OS/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
InChIKeyQPMYQKYOEKLGIF-UHFFFAOYSA-N
MW116.19 g/mol
LogP1.29
Rot. Bonds

About 3-methylthiolan-2-one

3-methylthiolan-2-one (PubChem CID 10844373) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 3-methylthiolan-2-one.

Molecular Properties

Compound Name3-methylthiolan-2-one
PubChem CID10844373
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name3-methylthiolan-2-one
SMILESCC1CCSC1=O
InChIInChI=1S/C5H8OS/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
InChIKeyQPMYQKYOEKLGIF-UHFFFAOYSA-N
XLogP1.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylthiolan-2-one?
The IUPAC name of 3-methylthiolan-2-one (CID 10844373) is 3-methylthiolan-2-one.
What is the SMILES notation for 3-methylthiolan-2-one?
The canonical SMILES for 3-methylthiolan-2-one is CC1CCSC1=O.
What is the InChIKey of 3-methylthiolan-2-one?
The InChIKey is QPMYQKYOEKLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3.
What are the key properties of 3-methylthiolan-2-one?
3-methylthiolan-2-one has a molecular weight of 116.19 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylthiolan-2-one is sourced from PubChem (CID 10844373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).