4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile

C28H40N2O4S2 — CID 139757806

IUPAC4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile
SMILESCOCCCOc1c(C#N)c(C#N)c(OCCCOC)c(SC2CCCCC2)c1SC1CCCCC1
InChIInChI=1S/C28H40N2O4S2/c1-31-15-9-17-33-25-23(19-29)24(20-30)26(34-18-10-16-32-2)28(36-22-13-7-4-8-14-22)27(25)35-21-11-5-3-6-12-21/h21-22H,3-18H2,1-2H3
InChIKeyJLEWLYZOOHEWQU-UHFFFAOYSA-N
MW532.77 g/mol
LogP7.11
Rot. Bonds14

About 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile

4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile (PubChem CID 139757806) has the molecular formula C28H40N2O4S2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile
PubChem CID139757806
Molecular FormulaC28H40N2O4S2
Molecular Weight532.77 g/mol
Exact Mass532.24
IUPAC Name4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile
SMILESCOCCCOc1c(C#N)c(C#N)c(OCCCOC)c(SC2CCCCC2)c1SC1CCCCC1
InChIInChI=1S/C28H40N2O4S2/c1-31-15-9-17-33-25-23(19-29)24(20-30)26(34-18-10-16-32-2)28(36-22-13-7-4-8-14-22)27(25)35-21-11-5-3-6-12-21/h21-22H,3-18H2,1-2H3
InChIKeyJLEWLYZOOHEWQU-UHFFFAOYSA-N
XLogP7.11
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
3-methoxypropoxycyclooctane
CID 68608033
4-(4-cyclohexylsulfanylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586224
2-(3-methoxypropoxy)cyclopentane-1-carbonitrile
CID 114995829
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
CID 11269580
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
1-cyclohexyl-4-(3-methoxypropoxy)pyrazole
CID 117233784
3-[2-(3-methoxypropoxy)ethoxy]-1-benzofuran-2-carbonitrile
CID 103179726
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63753031

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile (CID 139757806) is 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile is COCCCOc1c(C#N)c(C#N)c(OCCCOC)c(SC2CCCCC2)c1SC1CCCCC1.
What is the InChIKey of 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile?
The InChIKey is JLEWLYZOOHEWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4S2/c1-31-15-9-17-33-25-23(19-29)24(20-30)26(34-18-10-16-32-2)28(36-22-13-7-4-8-14-22)27(25)35-21-11-5-3-6-12-21/h21-22H,3-18H2,1-2H3.
What are the key properties of 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile?
4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile has a molecular weight of 532.77 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(cyclohexylsulfanyl)-3,6-bis(3-methoxypropoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139757806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).