5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C13H14N2O2S3 — CID 7994337

IUPAC5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SC[C@@H]2CCOCO2)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2S3/c18-13-15(10-4-2-1-3-5-10)14-12(20-13)19-8-11-6-7-16-9-17-11/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyBTYPVHUCKRFULI-NSHDSACASA-N
MW326.47 g/mol
LogP3.52
Rot. Bonds4

About 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 7994337) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID7994337
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC Name5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SC[C@@H]2CCOCO2)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2S3/c18-13-15(10-4-2-1-3-5-10)14-12(20-13)19-8-11-6-7-16-9-17-11/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyBTYPVHUCKRFULI-NSHDSACASA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 7994337) is 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is S=c1sc(SC[C@@H]2CCOCO2)nn1-c1ccccc1.
What is the InChIKey of 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is BTYPVHUCKRFULI-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O2S3/c18-13-15(10-4-2-1-3-5-10)14-12(20-13)19-8-11-6-7-16-9-17-11/h1-5,11H,6-9H2/t11-/m0/s1.
What are the key properties of 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 326.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).