4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile

C12H11N3O2S2 — CID 42894852

IUPAC4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nncs2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-5-9-1-3-11(4-2-9)17-6-10(16)7-18-12-15-14-8-19-12/h1-4,8,10,16H,6-7H2
InChIKeyIOYKPTGCQWSSDQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.94
Rot. Bonds6

About 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile

4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile (PubChem CID 42894852) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
PubChem CID42894852
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nncs2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-5-9-1-3-11(4-2-9)17-6-10(16)7-18-12-15-14-8-19-12/h1-4,8,10,16H,6-7H2
InChIKeyIOYKPTGCQWSSDQ-UHFFFAOYSA-N
XLogP1.94
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-phenylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 42104105
4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 51223108
1-phenylmethoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 60670624
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 110879390
4-[(2R)-3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
CID 52541529
4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
CID 51283390
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 51250401
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile (CID 42894852) is 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nncs2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile?
The InChIKey is IOYKPTGCQWSSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-5-9-1-3-11(4-2-9)17-6-10(16)7-18-12-15-14-8-19-12/h1-4,8,10,16H,6-7H2.
What are the key properties of 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile?
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile is sourced from PubChem (CID 42894852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).