2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile

C17H14N2OS — CID 10565745

IUPAC2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
SMILESCCCOc1ccc(Sc2cc(C#N)ccc2C#N)cc1
InChIInChI=1S/C17H14N2OS/c1-2-9-20-15-5-7-16(8-6-15)21-17-10-13(11-18)3-4-14(17)12-19/h3-8,10H,2,9H2,1H3
InChIKeyHNXBOLATMJKPGX-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.37
Rot. Bonds5

About 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile

2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile (PubChem CID 10565745) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
PubChem CID10565745
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
SMILESCCCOc1ccc(Sc2cc(C#N)ccc2C#N)cc1
InChIInChI=1S/C17H14N2OS/c1-2-9-20-15-5-7-16(8-6-15)21-17-10-13(11-18)3-4-14(17)12-19/h3-8,10H,2,9H2,1H3
InChIKeyHNXBOLATMJKPGX-UHFFFAOYSA-N
XLogP4.37
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.37
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-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
2-bromo-4-propoxybenzonitrile
CID 104573953
3-butoxynaphthalene-2,7-dicarbonitrile
CID 23118700
5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile
CID 149158683
1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
CID 177307611
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
4-decoxybenzonitrile
CID 19021371

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile?
The IUPAC name of 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile (CID 10565745) is 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile is CCCOc1ccc(Sc2cc(C#N)ccc2C#N)cc1.
What is the InChIKey of 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile?
The InChIKey is HNXBOLATMJKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-2-9-20-15-5-7-16(8-6-15)21-17-10-13(11-18)3-4-14(17)12-19/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile?
2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile has a molecular weight of 294.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 10565745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).