methyl 3-(oxan-2-ylmethylsulfinyl)butanoate

C11H20O4S — CID 66114639

IUPACmethyl 3-(oxan-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCCO1
InChIInChI=1S/C11H20O4S/c1-9(7-11(12)14-2)16(13)8-10-5-3-4-6-15-10/h9-10H,3-8H2,1-2H3
InChIKeyRBCPOJSZRDIYBS-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.26
Rot. Bonds5

About methyl 3-(oxan-2-ylmethylsulfinyl)butanoate

methyl 3-(oxan-2-ylmethylsulfinyl)butanoate (PubChem CID 66114639) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl 3-(oxan-2-ylmethylsulfinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(oxan-2-ylmethylsulfinyl)butanoate
PubChem CID66114639
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl 3-(oxan-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCCO1
InChIInChI=1S/C11H20O4S/c1-9(7-11(12)14-2)16(13)8-10-5-3-4-6-15-10/h9-10H,3-8H2,1-2H3
InChIKeyRBCPOJSZRDIYBS-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(oxan-2-ylmethylsulfinyl)butanoate 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

CID 57638442
CID 57638442
CID 58234203
CID 58234203
CID 59253209
CID 59253209
CID 59268005
CID 59268005
CID 67123015
CID 67123015
CID 67879601
CID 67879601
CID 71231703
CID 71231703
CID 80595637
CID 80595637
CID 143964731
CID 143964731
CID 145097634
CID 145097634
CID 145097693
CID 145097693
CID 166850374
CID 166850374

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-2-ylmethylsulfinyl)butanoate?
The IUPAC name of methyl 3-(oxan-2-ylmethylsulfinyl)butanoate (CID 66114639) is methyl 3-(oxan-2-ylmethylsulfinyl)butanoate.
What is the SMILES notation for methyl 3-(oxan-2-ylmethylsulfinyl)butanoate?
The canonical SMILES for methyl 3-(oxan-2-ylmethylsulfinyl)butanoate is COC(=O)CC(C)S(=O)CC1CCCCO1.
What is the InChIKey of methyl 3-(oxan-2-ylmethylsulfinyl)butanoate?
The InChIKey is RBCPOJSZRDIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-9(7-11(12)14-2)16(13)8-10-5-3-4-6-15-10/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-(oxan-2-ylmethylsulfinyl)butanoate?
methyl 3-(oxan-2-ylmethylsulfinyl)butanoate has a molecular weight of 248.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-2-ylmethylsulfinyl)butanoate is sourced from PubChem (CID 66114639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).