2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H21NO3S2 — CID 5200709

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO3S2/c1-11-4-5-14(12(2)8-11)20-9-15(17)16(3)13-6-7-21(18,19)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyZBCPWJSXQFRYKT-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.04
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 5200709) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID5200709
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO3S2/c1-11-4-5-14(12(2)8-11)20-9-15(17)16(3)13-6-7-21(18,19)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyZBCPWJSXQFRYKT-UHFFFAOYSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 5200709) is 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is Cc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is ZBCPWJSXQFRYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11-4-5-14(12(2)8-11)20-9-15(17)16(3)13-6-7-21(18,19)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 327.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 5200709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).