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

C14H19NO3S2 — CID 5037561

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO3S2/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyYDSTZOPIHRULTF-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.70
Rot. Bonds4

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

2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 5037561) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID5037561
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO3S2/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyYDSTZOPIHRULTF-UHFFFAOYSA-N
XLogP1.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 5037561) is 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is YDSTZOPIHRULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-10-3-4-13(7-11(10)2)19-8-14(16)15-12-5-6-20(17,18)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 313.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 5037561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).