1-(oxolan-2-ylmethylsulfinyl)butan-2-one

C9H16O3S — CID 106497232

IUPAC1-(oxolan-2-ylmethylsulfinyl)butan-2-one
SMILESCCC(=O)CS(=O)CC1CCCO1
InChIInChI=1S/C9H16O3S/c1-2-8(10)6-13(11)7-9-4-3-5-12-9/h9H,2-7H2,1H3
InChIKeyMFCFQQDWRCFVCF-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.89
Rot. Bonds5

About 1-(oxolan-2-ylmethylsulfinyl)butan-2-one

1-(oxolan-2-ylmethylsulfinyl)butan-2-one (PubChem CID 106497232) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethylsulfinyl)butan-2-one.

Molecular Properties

Compound Name1-(oxolan-2-ylmethylsulfinyl)butan-2-one
PubChem CID106497232
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-(oxolan-2-ylmethylsulfinyl)butan-2-one
SMILESCCC(=O)CS(=O)CC1CCCO1
InChIInChI=1S/C9H16O3S/c1-2-8(10)6-13(11)7-9-4-3-5-12-9/h9H,2-7H2,1H3
InChIKeyMFCFQQDWRCFVCF-UHFFFAOYSA-N
XLogP0.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-2-ylmethylsulfinyl)pentan-2-one
CID 106497160
propan-2-yl 2-(oxolan-2-ylmethylsulfinyl)acetate
CID 106495212
1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid
CID 106495178
2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid
CID 64914351
6-(oxolan-2-ylmethoxy)hexan-3-one
CID 106801896
N,3-dimethyl-1-(oxolan-2-ylmethylsulfinyl)pentan-2-amine
CID 106496296
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
2-methyl-3-[2-(oxolan-2-yl)ethylsulfinyl]propanoic acid
CID 65166400
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
(2R)-2-ethyloxolane
CID 641529
N-(2-amino-5-fluorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495313
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495288

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethylsulfinyl)butan-2-one?
The IUPAC name of 1-(oxolan-2-ylmethylsulfinyl)butan-2-one (CID 106497232) is 1-(oxolan-2-ylmethylsulfinyl)butan-2-one.
What is the SMILES notation for 1-(oxolan-2-ylmethylsulfinyl)butan-2-one?
The canonical SMILES for 1-(oxolan-2-ylmethylsulfinyl)butan-2-one is CCC(=O)CS(=O)CC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethylsulfinyl)butan-2-one?
The InChIKey is MFCFQQDWRCFVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-8(10)6-13(11)7-9-4-3-5-12-9/h9H,2-7H2,1H3.
What are the key properties of 1-(oxolan-2-ylmethylsulfinyl)butan-2-one?
1-(oxolan-2-ylmethylsulfinyl)butan-2-one has a molecular weight of 204.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethylsulfinyl)butan-2-one is sourced from PubChem (CID 106497232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).