2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

C18H15N3OS2 — CID 31157026

IUPAC2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCSCc1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1
InChIInChI=1S/C18H15N3OS2/c1-23-12-17-20-21-18(22-17)24-11-13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3
InChIKeyDETNHIKHOHSWMP-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 31157026) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID31157026
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCSCc1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1
InChIInChI=1S/C18H15N3OS2/c1-23-12-17-20-21-18(22-17)24-11-13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3
InChIKeyDETNHIKHOHSWMP-UHFFFAOYSA-N
XLogP4.76
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 17466350
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6463128
N,N-dimethyl-4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 134010652
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622576
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 5235340
2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile
CID 19975971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (CID 31157026) is 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is CSCc1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1.
What is the InChIKey of 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is DETNHIKHOHSWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-23-12-17-20-21-18(22-17)24-11-13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-19/h2-9H,11-12H2,1H3.
What are the key properties of 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 31157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).