N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide

C13H17NO3S2 — CID 30415077

IUPACN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO3S2/c1-13(7-8-19(16,17)9-13)14-12(15)10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)/t13-/m1/s1
InChIKeyRKUJMXFAURPRDA-CYBMUJFWSA-N
MW299.42 g/mol
LogP1.72
Rot. Bonds3

About N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide (PubChem CID 30415077) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
PubChem CID30415077
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO3S2/c1-13(7-8-19(16,17)9-13)14-12(15)10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)/t13-/m1/s1
InChIKeyRKUJMXFAURPRDA-CYBMUJFWSA-N
XLogP1.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 8571543
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-methylsulfanylthiophene-2-carboxamide
CID 56782768
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
5-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 63859452
N-(3-methyl-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998184
4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 51146186
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide (CID 30415077) is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide?
The InChIKey is RKUJMXFAURPRDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-13(7-8-19(16,17)9-13)14-12(15)10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide?
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide has a molecular weight of 299.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 30415077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).