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

C12H10BrN3OS2 — CID 106525652

IUPAC2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H10BrN3OS2/c13-9-3-1-2-4-10(9)19-7-11-15-12(17-16-11)8-18-6-5-14/h1-4H,6-8H2
InChIKeyWQPBJEGJHWJBIG-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.88
Rot. Bonds6

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

2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106525652) has the molecular formula C12H10BrN3OS2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106525652
Molecular FormulaC12H10BrN3OS2
Molecular Weight356.27 g/mol
Exact Mass354.94
IUPAC Name2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H10BrN3OS2/c13-9-3-1-2-4-10(9)19-7-11-15-12(17-16-11)8-18-6-5-14/h1-4H,6-8H2
InChIKeyWQPBJEGJHWJBIG-UHFFFAOYSA-N
XLogP3.88
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.88
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-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464456
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106526291
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 66145476
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106525652) is 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is N#CCSCc1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is WQPBJEGJHWJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS2/c13-9-3-1-2-4-10(9)19-7-11-15-12(17-16-11)8-18-6-5-14/h1-4H,6-8H2.
What are the key properties of 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 356.27 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106525652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).