methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate

C10H20O4S — CID 66113362

IUPACmethyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
SMILESCCC(C)CS(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C10H20O4S/c1-5-8(2)6-15(12,13)7-9(3)10(11)14-4/h8-9H,5-7H2,1-4H3
InChIKeyAWBVBLIAVWMPOS-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.26
Rot. Bonds6

About methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate

methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate (PubChem CID 66113362) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
PubChem CID66113362
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Namemethyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
SMILESCCC(C)CS(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C10H20O4S/c1-5-8(2)6-15(12,13)7-9(3)10(11)14-4/h8-9H,5-7H2,1-4H3
InChIKeyAWBVBLIAVWMPOS-UHFFFAOYSA-N
XLogP1.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate (CID 66113362) is methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate is CCC(C)CS(=O)(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate?
The InChIKey is AWBVBLIAVWMPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-5-8(2)6-15(12,13)7-9(3)10(11)14-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate?
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate has a molecular weight of 236.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate is sourced from PubChem (CID 66113362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).