2-methylpropyl 2-prop-2-ynylsulfonylpropanoate

C10H16O4S — CID 82368967

IUPAC2-methylpropyl 2-prop-2-ynylsulfonylpropanoate
SMILESC#CCS(=O)(=O)C(C)C(=O)OCC(C)C
InChIInChI=1S/C10H16O4S/c1-5-6-15(12,13)9(4)10(11)14-7-8(2)3/h1,8-9H,6-7H2,2-4H3
InChIKeyCUQZZIXETVLSBS-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.62
Rot. Bonds5

About 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate

2-methylpropyl 2-prop-2-ynylsulfonylpropanoate (PubChem CID 82368967) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-prop-2-ynylsulfonylpropanoate
PubChem CID82368967
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-methylpropyl 2-prop-2-ynylsulfonylpropanoate
SMILESC#CCS(=O)(=O)C(C)C(=O)OCC(C)C
InChIInChI=1S/C10H16O4S/c1-5-6-15(12,13)9(4)10(11)14-7-8(2)3/h1,8-9H,6-7H2,2-4H3
InChIKeyCUQZZIXETVLSBS-UHFFFAOYSA-N
XLogP0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
propan-2-yl 2-(cyanomethylsulfonyl)propanoate
CID 82531566
2-methylpropyl 2-cyanopropanoate
CID 53424522
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
CID 136863386
CID 136863386
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl buta-2,3-dienoate
CID 86045289
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-methylpropyl 2-bromo-3-methylbutanoate
CID 139689858
2-methylpropyl dibromoarsanylformate
CID 87971467
2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 58860505
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate?
The IUPAC name of 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate (CID 82368967) is 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate?
The canonical SMILES for 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate is C#CCS(=O)(=O)C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate?
The InChIKey is CUQZZIXETVLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-5-6-15(12,13)9(4)10(11)14-7-8(2)3/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate?
2-methylpropyl 2-prop-2-ynylsulfonylpropanoate has a molecular weight of 232.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-prop-2-ynylsulfonylpropanoate is sourced from PubChem (CID 82368967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).