3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile

C32H52N2S2 — CID 70140314

IUPAC3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1SCCCCCCCCCCCC
InChIInChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-35-31-24-23-29(27-33)30(28-34)32(31)36-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3
InChIKeyLHSOFFJUUIPAOI-UHFFFAOYSA-N
MW528.92 g/mol
LogP11.46
Rot. Bonds24

About 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile

3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 70140314) has the molecular formula C32H52N2S2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID70140314
Molecular FormulaC32H52N2S2
Molecular Weight528.92 g/mol
Exact Mass528.36
IUPAC Name3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1SCCCCCCCCCCCC
InChIInChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-35-31-24-23-29(27-33)30(28-34)32(31)36-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3
InChIKeyLHSOFFJUUIPAOI-UHFFFAOYSA-N
XLogP11.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
CID 14914662
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
CID 142717282
6-methyl-4-pentylsulfanylpyridine-3-carbonitrile
CID 154854567
1-methyl-2-undecylsulfanylbenzene
CID 173415196
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
2-tetracosylsulfanylphenol
CID 139712021
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile (CID 70140314) is 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile is CCCCCCCCCCCCSc1ccc(C#N)c(C#N)c1SCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is LHSOFFJUUIPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-35-31-24-23-29(27-33)30(28-34)32(31)36-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3.
What are the key properties of 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile?
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 528.92 g/mol, XLogP of 11.46, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 70140314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).