2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H21NO3S2 — CID 4274169

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO3S2/c1-11-4-5-12(2)14(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
InChIKeyHTSPLXFRVNVADS-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.04
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 4274169) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID4274169
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCc1ccc(C)c(SCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO3S2/c1-11-4-5-12(2)14(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
InChIKeyHTSPLXFRVNVADS-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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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5104442
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5200709
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5037561
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N,2,5-trimethylbenzene-1-sulfonamide
CID 16268972
1-{[(4-Methylphenyl)sulfonyl]acetyl}pyrrolidine
CID 975432
N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 2941455
2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18206076
N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-2-[(4-methylphenyl)thio]acetamide
CID 2940172
3-[2-(4-Methylphenyl)sulfonylethyl]-1,3-thiazolidine-2,4-dione
CID 2820433
N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-3-phenylacrylamide
CID 5735467
N-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2,5-dimethylbenzene-1-sulfonamide
CID 16268902

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 4274169) is 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is Cc1ccc(C)c(SCC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is HTSPLXFRVNVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11-4-5-12(2)14(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-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2,5-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-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 4274169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).