(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone

C10H12O4S — CID 64913805

IUPAC(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H12O4S/c1-7-2-3-9(14-7)10(11)8-4-5-15(12,13)6-8/h2-3,8H,4-6H2,1H3
InChIKeyDBAFMOUWCUPPRK-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.21
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone

(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone (PubChem CID 64913805) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
PubChem CID64913805
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H12O4S/c1-7-2-3-9(14-7)10(11)8-4-5-15(12,13)6-8/h2-3,8H,4-6H2,1H3
InChIKeyDBAFMOUWCUPPRK-UHFFFAOYSA-N
XLogP1.21
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylfuran-2-yl)-(oxan-3-yl)methanone
CID 63011733
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
(5-methylfuran-2-yl)-piperidin-3-ylmethanone
CID 116916948
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
(5-methylfuran-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783846
(1,1-dioxothiolan-3-yl)-(2-methylquinolin-6-yl)methanone
CID 115336329
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
(2-amino-4-methyl-3-pyridinyl)-(1,1-dioxothiolan-3-yl)methanone
CID 115336278
(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 103130501
2,3-dihydrofuran-5-yl-(1,1-dioxothiolan-3-yl)methanone
CID 102651076
(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 102826509

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone (CID 64913805) is (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone?
The InChIKey is DBAFMOUWCUPPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7-2-3-9(14-7)10(11)8-4-5-15(12,13)6-8/h2-3,8H,4-6H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone?
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone has a molecular weight of 228.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 64913805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).