methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate

C9H16O5S2 — CID 66114201

IUPACmethyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S2/c1-7(5-9(10)14-2)15(11)8-3-4-16(12,13)6-8/h7-8H,3-6H2,1-2H3
InChIKeyUAIHXSZTVKXCFW-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.13
Rot. Bonds4

About methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate

methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate (PubChem CID 66114201) 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)sulfinylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate
PubChem CID66114201
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Namemethyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S2/c1-7(5-9(10)14-2)15(11)8-3-4-16(12,13)6-8/h7-8H,3-6H2,1-2H3
InChIKeyUAIHXSZTVKXCFW-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
CID 66116031
ethyl 3-cyclopentylsulfinylbutanoate
CID 63115480
methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
CID 43839665
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
CID 7361246
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
CID 82891588

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate?
The IUPAC name of methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate (CID 66114201) is methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate.
What is the SMILES notation for methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate?
The canonical SMILES for methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate is COC(=O)CC(C)S(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate?
The InChIKey is UAIHXSZTVKXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-7(5-9(10)14-2)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)sulfinylbutanoate?
methyl 3-(1,1-dioxothiolan-3-yl)sulfinylbutanoate has a molecular weight of 268.36 g/mol, XLogP of -0.13, 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)sulfinylbutanoate is sourced from PubChem (CID 66114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).