methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate

C9H16O6S2 — CID 66116046

IUPACmethyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O6S2/c1-7(9(10)15-2)5-17(13,14)8-3-4-16(11,12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyRTHPCBOWVNHNEZ-UHFFFAOYSA-N
MW284.35 g/mol
LogP-0.60
Rot. Bonds4

About methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate

methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate (PubChem CID 66116046) has the molecular formula C9H16O6S2 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
PubChem CID66116046
Molecular FormulaC9H16O6S2
Molecular Weight284.35 g/mol
Exact Mass284.04
IUPAC Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O6S2/c1-7(9(10)15-2)5-17(13,14)8-3-4-16(11,12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyRTHPCBOWVNHNEZ-UHFFFAOYSA-N
XLogP-0.60
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
CID 7361246
methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114250
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
CID 66116031
methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114691
methyl 2-[1-[(1,1-dioxothiolan-3-yl)sulfonylmethyl]cyclopropyl]acetate
CID 107776619
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
N-(2-methylpropoxy)-1,1-dioxothiolane-3-sulfonamide
CID 82715020

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate (CID 66116046) is methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate?
The InChIKey is RTHPCBOWVNHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S2/c1-7(9(10)15-2)5-17(13,14)8-3-4-16(11,12)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate?
methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate has a molecular weight of 284.35 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 66116046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).