benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate

C16H22O4S — CID 107753081

IUPACbenzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
SMILESCC(CS(=O)C1CCOC1C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12(11-21(18)15-8-9-19-13(15)2)16(17)20-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyCHQXWEVCROGUGO-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.29
Rot. Bonds6

About benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate

benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate (PubChem CID 107753081) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
PubChem CID107753081
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namebenzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
SMILESCC(CS(=O)C1CCOC1C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12(11-21(18)15-8-9-19-13(15)2)16(17)20-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyCHQXWEVCROGUGO-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
CID 107753074
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
2-(2-methyloxolan-3-yl)sulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 107764229
benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
CID 172684690
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-oxolan-2-yl]propanoate
CID 170255846
4-(2-methyloxolan-3-yl)sulfinylbutan-2-amine
CID 107758428
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate?
The IUPAC name of benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate (CID 107753081) is benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate.
What is the SMILES notation for benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate?
The canonical SMILES for benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate is CC(CS(=O)C1CCOC1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate?
The InChIKey is CHQXWEVCROGUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(11-21(18)15-8-9-19-13(15)2)16(17)20-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate?
benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate has a molecular weight of 310.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate is sourced from PubChem (CID 107753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).