(4S)-3-methylsulfonyl-4-propyloxolan-2-one

C8H14O4S — CID 146281489

IUPAC(4S)-3-methylsulfonyl-4-propyloxolan-2-one
SMILESCCC[C@H]1COC(=O)C1S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyWJHQYXQTAFWKQI-PKPIPKONSA-N
MW206.26 g/mol
LogP0.37
Rot. Bonds3

About (4S)-3-methylsulfonyl-4-propyloxolan-2-one

(4S)-3-methylsulfonyl-4-propyloxolan-2-one (PubChem CID 146281489) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (4S)-3-methylsulfonyl-4-propyloxolan-2-one.

Molecular Properties

Compound Name(4S)-3-methylsulfonyl-4-propyloxolan-2-one
PubChem CID146281489
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(4S)-3-methylsulfonyl-4-propyloxolan-2-one
SMILESCCC[C@H]1COC(=O)C1S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyWJHQYXQTAFWKQI-PKPIPKONSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylsulfonyl-4-propyloxolan-2-one?
The IUPAC name of (4S)-3-methylsulfonyl-4-propyloxolan-2-one (CID 146281489) is (4S)-3-methylsulfonyl-4-propyloxolan-2-one.
What is the SMILES notation for (4S)-3-methylsulfonyl-4-propyloxolan-2-one?
The canonical SMILES for (4S)-3-methylsulfonyl-4-propyloxolan-2-one is CCC[C@H]1COC(=O)C1S(C)(=O)=O.
What is the InChIKey of (4S)-3-methylsulfonyl-4-propyloxolan-2-one?
The InChIKey is WJHQYXQTAFWKQI-PKPIPKONSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of (4S)-3-methylsulfonyl-4-propyloxolan-2-one?
(4S)-3-methylsulfonyl-4-propyloxolan-2-one has a molecular weight of 206.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylsulfonyl-4-propyloxolan-2-one is sourced from PubChem (CID 146281489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).