5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile

C13H13NO4S — CID 65336107

IUPAC5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1C#N
InChIInChI=1S/C13H13NO4S/c1-18-12-3-2-9(6-11(12)7-14)13(15)10-4-5-19(16,17)8-10/h2-3,6,10H,4-5,8H2,1H3
InChIKeyRGDHBELEJWNOHB-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.18
Rot. Bonds3

About 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile

5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile (PubChem CID 65336107) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
PubChem CID65336107
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1C#N
InChIInChI=1S/C13H13NO4S/c1-18-12-3-2-9(6-11(12)7-14)13(15)10-4-5-19(16,17)8-10/h2-3,6,10H,4-5,8H2,1H3
InChIKeyRGDHBELEJWNOHB-UHFFFAOYSA-N
XLogP1.18
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939780
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
2-methoxy-5-propanoylbenzonitrile
CID 39238144
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile (CID 65336107) is 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile is COc1ccc(C(=O)C2CCS(=O)(=O)C2)cc1C#N.
What is the InChIKey of 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile?
The InChIKey is RGDHBELEJWNOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-12-3-2-9(6-11(12)7-14)13(15)10-4-5-19(16,17)8-10/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile?
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile has a molecular weight of 279.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile is sourced from PubChem (CID 65336107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).