5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione

C12H12N2O2S3 — CID 56794394

IUPAC5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCC2OCCO2)nn1-c1ccccc1
InChIInChI=1S/C12H12N2O2S3/c17-12-14(9-4-2-1-3-5-9)13-11(19-12)18-8-10-15-6-7-16-10/h1-5,10H,6-8H2
InChIKeyJEDWRYCAIXHIAW-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.13
Rot. Bonds4

About 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione

5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 56794394) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID56794394
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCC2OCCO2)nn1-c1ccccc1
InChIInChI=1S/C12H12N2O2S3/c17-12-14(9-4-2-1-3-5-9)13-11(19-12)18-8-10-15-6-7-16-10/h1-5,10H,6-8H2
InChIKeyJEDWRYCAIXHIAW-UHFFFAOYSA-N
XLogP3.13
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.13
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

Ethyl [(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio]acetate
CID 782559
5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione
CID 7528762
5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(4-fluorophenyl)-1,3,4-thiadiazole-2-thione
CID 7528764
Methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2558549
5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994337
5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994338
(3R)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]oxolan-2-one
CID 7994425
(3S)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]oxolan-2-one
CID 7994426
5-(2-Hydroxyethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 8179290
3-[(4-Phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]oxolan-2-one
CID 16328713
Butyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 60344791
Propyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 60344792

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione (CID 56794394) is 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione is S=c1sc(SCC2OCCO2)nn1-c1ccccc1.
What is the InChIKey of 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is JEDWRYCAIXHIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c17-12-14(9-4-2-1-3-5-9)13-11(19-12)18-8-10-15-6-7-16-10/h1-5,10H,6-8H2.
What are the key properties of 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione?
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 312.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 56794394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).