1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one

C8H14O4S — CID 114998406

IUPAC1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
SMILESCS(=O)(=O)CC(=O)CC1CCCO1
InChIInChI=1S/C8H14O4S/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h8H,2-6H2,1H3
InChIKeyODLPMJSXINFAHI-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.17
Rot. Bonds4

About 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one

1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one (PubChem CID 114998406) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
PubChem CID114998406
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
SMILESCS(=O)(=O)CC(=O)CC1CCCO1
InChIInChI=1S/C8H14O4S/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h8H,2-6H2,1H3
InChIKeyODLPMJSXINFAHI-UHFFFAOYSA-N
XLogP0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one
CID 115646806
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
4-methoxy-1-(oxolan-2-yl)butan-2-one
CID 62620585
4-methyl-1-(oxolan-2-yl)hexan-2-one
CID 62621142
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
4,4-dimethyl-1-(oxan-2-yl)pentan-2-one
CID 167643908
5-methyl-1-(oxan-2-yl)hex-5-en-2-one
CID 114473726
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
[dihydroxy(oxo)-λ6-sulfanylidene]-(oxolan-2-ylmethyl)sulfanium
CID 172691343
1,1,1-trifluoro-3-(oxolan-2-yl)propan-2-one
CID 62963522

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one?
The IUPAC name of 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one (CID 114998406) is 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one?
The canonical SMILES for 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one is CS(=O)(=O)CC(=O)CC1CCCO1.
What is the InChIKey of 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one?
The InChIKey is ODLPMJSXINFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h8H,2-6H2,1H3.
What are the key properties of 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one?
1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one has a molecular weight of 206.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one is sourced from PubChem (CID 114998406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).