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

C9H16O5S2 — CID 66116031

IUPACmethyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S2/c1-7(9(10)14-2)5-15(11)8-3-4-16(12,13)6-8/h7-8H,3-6H2,1-2H3
InChIKeyKNRJBYOENCPECH-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.27
Rot. Bonds4

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

methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate (PubChem CID 66116031) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
PubChem CID66116031
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S2/c1-7(9(10)14-2)5-15(11)8-3-4-16(12,13)6-8/h7-8H,3-6H2,1-2H3
InChIKeyKNRJBYOENCPECH-UHFFFAOYSA-N
XLogP-0.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cycloheptylsulfinyl-2-methylpropanoate
CID 82930890
methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate
CID 66114201
methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
CID 79911130
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
CID 39884728
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406890

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate?
The IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate (CID 66116031) is methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate is COC(=O)C(C)CS(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate?
The InChIKey is KNRJBYOENCPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-7(9(10)14-2)5-15(11)8-3-4-16(12,13)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate?
methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate has a molecular weight of 268.36 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate is sourced from PubChem (CID 66116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).