1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone

C15H15NO3S4 — CID 24894521

IUPAC1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone
SMILESCCSC(=S)SCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO3S4/c1-2-21-15(20)22-11-14(17)12-8-9-16(10-12)23(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyDDFYPRWDRDFLSI-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.68
Rot. Bonds6

About 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone

1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone (PubChem CID 24894521) has the molecular formula C15H15NO3S4 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone
PubChem CID24894521
Molecular FormulaC15H15NO3S4
Molecular Weight385.56 g/mol
Exact Mass384.99
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone
SMILESCCSC(=S)SCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO3S4/c1-2-21-15(20)22-11-14(17)12-8-9-16(10-12)23(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyDDFYPRWDRDFLSI-UHFFFAOYSA-N
XLogP3.68
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-1-(phenylsulfonyl)pyrrole
CID 555792
1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2737787
(E)-3-(dimethylamino)-1-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-2-propen-1-one
CID 1481412
Mls000849774
CID 2800095
2-(Methylsulfonyl)-1-pyridin-4-ylethanone
CID 2736968
2-(Methylsulfonyl)-1-pyridin-3-ylethanone
CID 2736969
1H-Pyrrole, 3-benzoyl-1-(phenylsulfonyl)-
CID 475638
Ethanone, 2-(methylsulfinyl)-1-(3-pyridinyl)-
CID 482257
4-(2-Methyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
CID 162644310
1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-1-p-tolyl-methanone
CID 475639
1-(1-((4-Fluorophenyl)sulfonyl)-1h-pyrrol-3-yl)ethanone
CID 83555844
1-Phenylsulfonyl-3-pivaloylpyrrole
CID 9971532

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone (CID 24894521) is 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone is CCSC(=S)SCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone?
The InChIKey is DDFYPRWDRDFLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S4/c1-2-21-15(20)22-11-14(17)12-8-9-16(10-12)23(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone?
1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone has a molecular weight of 385.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-ethylsulfanylcarbothioylsulfanylethanone is sourced from PubChem (CID 24894521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).