1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone

C16H25NO3S2 — CID 95260180

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSCC(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S2/c1-11(2)8-21-9-16(18)15-7-12(3)17(13(15)4)14-5-6-22(19,20)10-14/h7,11,14H,5-6,8-10H2,1-4H3/t14-/m1/s1
InChIKeyFHRXMJHMUJLXFG-CQSZACIVSA-N
MW343.51 g/mol
LogP3.04
Rot. Bonds6

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 95260180) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
PubChem CID95260180
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSCC(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S2/c1-11(2)8-21-9-16(18)15-7-12(3)17(13(15)4)14-5-6-22(19,20)10-14/h7,11,14H,5-6,8-10H2,1-4H3/t14-/m1/s1
InChIKeyFHRXMJHMUJLXFG-CQSZACIVSA-N
XLogP3.04
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone with MolForge

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Related Compounds

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
CID 43034777
2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 134017100
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46817360
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone (CID 95260180) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone is Cc1cc(C(=O)CSCC(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is FHRXMJHMUJLXFG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-11(2)8-21-9-16(18)15-7-12(3)17(13(15)4)14-5-6-22(19,20)10-14/h7,11,14H,5-6,8-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 343.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 95260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).