methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate

C10H18O4S2 — CID 117239646

IUPACmethyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
SMILESCOC(=O)C(CS(C)(=O)=O)C1CCSCC1
InChIInChI=1S/C10H18O4S2/c1-14-10(11)9(7-16(2,12)13)8-3-5-15-6-4-8/h8-9H,3-7H2,1-2H3
InChIKeyBMRUAUYRTBISMZ-UHFFFAOYSA-N
MW266.38 g/mol
LogP0.96
Rot. Bonds4

About methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate

methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate (PubChem CID 117239646) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
PubChem CID117239646
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Namemethyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
SMILESCOC(=O)C(CS(C)(=O)=O)C1CCSCC1
InChIInChI=1S/C10H18O4S2/c1-14-10(11)9(7-16(2,12)13)8-3-5-15-6-4-8/h8-9H,3-7H2,1-2H3
InChIKeyBMRUAUYRTBISMZ-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate?
The IUPAC name of methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate (CID 117239646) is methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate?
The canonical SMILES for methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate is COC(=O)C(CS(C)(=O)=O)C1CCSCC1.
What is the InChIKey of methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate?
The InChIKey is BMRUAUYRTBISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-14-10(11)9(7-16(2,12)13)8-3-5-15-6-4-8/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate?
methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate has a molecular weight of 266.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate is sourced from PubChem (CID 117239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).