4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile

C11H9N3OS2 — CID 113373000

IUPAC4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1Sc1ncns1
InChIInChI=1S/C11H9N3OS2/c1-7(15)9-3-2-8(5-12)4-10(9)16-11-13-6-14-17-11/h2-4,6-7,15H,1H3/t7-/m0/s1
InChIKeyLOCAQWVLQBRDKA-ZETCQYMHSA-N
MW263.35 g/mol
LogP2.61
Rot. Bonds3

About 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile

4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile (PubChem CID 113373000) has the molecular formula C11H9N3OS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
PubChem CID113373000
Molecular FormulaC11H9N3OS2
Molecular Weight263.35 g/mol
Exact Mass263.02
IUPAC Name4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1Sc1ncns1
InChIInChI=1S/C11H9N3OS2/c1-7(15)9-3-2-8(5-12)4-10(9)16-11-13-6-14-17-11/h2-4,6-7,15H,1H3/t7-/m0/s1
InChIKeyLOCAQWVLQBRDKA-ZETCQYMHSA-N
XLogP2.61
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile (CID 113373000) is 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile is C[C@H](O)c1ccc(C#N)cc1Sc1ncns1.
What is the InChIKey of 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The InChIKey is LOCAQWVLQBRDKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H9N3OS2/c1-7(15)9-3-2-8(5-12)4-10(9)16-11-13-6-14-17-11/h2-4,6-7,15H,1H3/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile has a molecular weight of 263.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 113373000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).