4-dodecylsulfanylbenzene-1,2-dicarbonitrile

C20H28N2S — CID 12978804

IUPAC4-dodecylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C20H28N2S/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3
InChIKeyKRSPQAXVQZDRHN-UHFFFAOYSA-N
MW328.53 g/mol
LogP6.44
Rot. Bonds12

About 4-dodecylsulfanylbenzene-1,2-dicarbonitrile

4-dodecylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 12978804) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 4-dodecylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-dodecylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID12978804
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name4-dodecylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C20H28N2S/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3
InChIKeyKRSPQAXVQZDRHN-UHFFFAOYSA-N
XLogP6.44
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Methylthio)benzonitrile
CID 590960
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-Cyclohexylthio-benzonitrile
CID 58495647
3-(Phenylthio)phthalonitrile
CID 616716
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-dodecylsulfanylbenzene-1,2-dicarbonitrile (CID 12978804) is 4-dodecylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-dodecylsulfanylbenzene-1,2-dicarbonitrile is CCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is KRSPQAXVQZDRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 4-dodecylsulfanylbenzene-1,2-dicarbonitrile?
4-dodecylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 328.53 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 12978804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).