(2-methyl-3-methylsulfonylpropyl) prop-2-enoate

C8H14O4S — CID 146585677

IUPAC(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CS(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-4-8(9)12-5-7(2)6-13(3,10)11/h4,7H,1,5-6H2,2-3H3
InChIKeyKZUANOFAWQKCTN-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.40
Rot. Bonds5

About (2-methyl-3-methylsulfonylpropyl) prop-2-enoate

(2-methyl-3-methylsulfonylpropyl) prop-2-enoate (PubChem CID 146585677) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (2-methyl-3-methylsulfonylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
PubChem CID146585677
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CS(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-4-8(9)12-5-7(2)6-13(3,10)11/h4,7H,1,5-6H2,2-3H3
InChIKeyKZUANOFAWQKCTN-UHFFFAOYSA-N
XLogP0.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
CID 155200525
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride
CID 175385269
2-prop-2-enylperoxypropyl prop-2-enoate
CID 89014347
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
CID 175329312
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
CID 175164546
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-methylsulfonylpropyl) prop-2-enoate?
The IUPAC name of (2-methyl-3-methylsulfonylpropyl) prop-2-enoate (CID 146585677) is (2-methyl-3-methylsulfonylpropyl) prop-2-enoate.
What is the SMILES notation for (2-methyl-3-methylsulfonylpropyl) prop-2-enoate?
The canonical SMILES for (2-methyl-3-methylsulfonylpropyl) prop-2-enoate is C=CC(=O)OCC(C)CS(C)(=O)=O.
What is the InChIKey of (2-methyl-3-methylsulfonylpropyl) prop-2-enoate?
The InChIKey is KZUANOFAWQKCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-8(9)12-5-7(2)6-13(3,10)11/h4,7H,1,5-6H2,2-3H3.
What are the key properties of (2-methyl-3-methylsulfonylpropyl) prop-2-enoate?
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate has a molecular weight of 206.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-methylsulfonylpropyl) prop-2-enoate is sourced from PubChem (CID 146585677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).