2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C12H10FN3OS2 — CID 106525636

IUPAC2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C12H10FN3OS2/c13-9-2-1-3-10(6-9)19-7-11-15-12(17-16-11)8-18-5-4-14/h1-3,6H,5,7-8H2
InChIKeyUOVZPQIYLVRFGS-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.26
Rot. Bonds6

About 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106525636) has the molecular formula C12H10FN3OS2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106525636
Molecular FormulaC12H10FN3OS2
Molecular Weight295.36 g/mol
Exact Mass295.02
IUPAC Name2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C12H10FN3OS2/c13-9-2-1-3-10(6-9)19-7-11-15-12(17-16-11)8-18-5-4-14/h1-3,6H,5,7-8H2
InChIKeyUOVZPQIYLVRFGS-UHFFFAOYSA-N
XLogP3.26
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845770
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525652
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525631
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
1-cyclopropyl-2-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 66070680
3-[(3-fluorophenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66069785
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66067859
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106525636) is 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is N#CCSCc1nc(CSc2cccc(F)c2)no1.
What is the InChIKey of 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is UOVZPQIYLVRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS2/c13-9-2-1-3-10(6-9)19-7-11-15-12(17-16-11)8-18-5-4-14/h1-3,6H,5,7-8H2.
What are the key properties of 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 295.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106525636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).