4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile

C15H10N2OS — CID 91878360

IUPAC4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(Sc2ccc(C#N)cc2C#N)cc1
InChIInChI=1S/C15H10N2OS/c1-18-13-3-5-14(6-4-13)19-15-7-2-11(9-16)8-12(15)10-17/h2-8H,1H3
InChIKeyYPOKBQKNNQJHHQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.59
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile

4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 91878360) has the molecular formula C15H10N2OS and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
PubChem CID91878360
Molecular FormulaC15H10N2OS
Molecular Weight266.32 g/mol
Exact Mass266.05
IUPAC Name4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(Sc2ccc(C#N)cc2C#N)cc1
InChIInChI=1S/C15H10N2OS/c1-18-13-3-5-14(6-4-13)19-15-7-2-11(9-16)8-12(15)10-17/h2-8H,1H3
InChIKeyYPOKBQKNNQJHHQ-UHFFFAOYSA-N
XLogP3.59
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
2-methoxy-5-(4-methoxyphenyl)sulfanylbenzonitrile
CID 91876567
4-methoxy(13C)benzonitrile
CID 175991125
2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10565745
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 2769239
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile (CID 91878360) is 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile is COc1ccc(Sc2ccc(C#N)cc2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is YPOKBQKNNQJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS/c1-18-13-3-5-14(6-4-13)19-15-7-2-11(9-16)8-12(15)10-17/h2-8H,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile?
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 266.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 91878360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).