2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

C10H6ClN3OS — CID 7661147

IUPAC2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C10H6ClN3OS/c11-8-3-1-2-7(6-8)9-13-14-10(15-9)16-5-4-12/h1-3,6H,5H2
InChIKeyLTBKLCLNUPOTSY-UHFFFAOYSA-N
MW251.70 g/mol
LogP3.01
Rot. Bonds3

About 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 7661147) has the molecular formula C10H6ClN3OS and a molecular weight of 251.70 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID7661147
Molecular FormulaC10H6ClN3OS
Molecular Weight251.70 g/mol
Exact Mass250.99
IUPAC Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C10H6ClN3OS/c11-8-3-1-2-7(6-8)9-13-14-10(15-9)16-5-4-12/h1-3,6H,5H2
InChIKeyLTBKLCLNUPOTSY-UHFFFAOYSA-N
XLogP3.01
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 7533885
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
2-(3-chlorophenyl)-5-(ethoxymethylsulfanyl)-1,3,4-oxadiazole
CID 100686773
[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 51184819
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
N-(4-chlorophenyl)-3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4211464
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7661190

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 7661147) is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is LTBKLCLNUPOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3OS/c11-8-3-1-2-7(6-8)9-13-14-10(15-9)16-5-4-12/h1-3,6H,5H2.
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 251.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 7661147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).