N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide

C14H19NO3S2 — CID 2940172

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO3S2/c1-11-3-5-13(6-4-11)19-9-14(16)15(2)12-7-8-20(17,18)10-12/h3-6,12H,7-10H2,1-2H3
InChIKeyRDDIOGQHGWHDMB-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.73
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 2940172) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
PubChem CID2940172
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO3S2/c1-11-3-5-13(6-4-11)19-9-14(16)15(2)12-7-8-20(17,18)10-12/h3-6,12H,7-10H2,1-2H3
InChIKeyRDDIOGQHGWHDMB-UHFFFAOYSA-N
XLogP1.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide (CID 2940172) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is RDDIOGQHGWHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-11-3-5-13(6-4-11)19-9-14(16)15(2)12-7-8-20(17,18)10-12/h3-6,12H,7-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 313.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 2940172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).