2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C15H21NO3S2 — CID 95207800

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO3S2/c1-11-5-12(2)7-13(6-11)8-20-9-15(17)16-14-3-4-21(18,19)10-14/h5-7,14H,3-4,8-10H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyDWVGPSSJPGSUSA-AWEZNQCLSA-N
MW327.47 g/mol
LogP1.84
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 95207800) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID95207800
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21NO3S2/c1-11-5-12(2)7-13(6-11)8-20-9-15(17)16-14-3-4-21(18,19)10-14/h5-7,14H,3-4,8-10H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyDWVGPSSJPGSUSA-AWEZNQCLSA-N
XLogP1.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8025269
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 18098536
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 95321073
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684246

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 95207800) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1cc(C)cc(CSCC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is DWVGPSSJPGSUSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11-5-12(2)7-13(6-11)8-20-9-15(17)16-14-3-4-21(18,19)10-14/h5-7,14H,3-4,8-10H2,1-2H3,(H,16,17)/t14-/m0/s1.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 327.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 95207800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).