4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile

C31H43N3O2S2 — CID 139751623

IUPAC4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCCCCCCCSc1c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c1Sc1ccccc1N
InChIInChI=1S/C31H43N3O2S2/c1-6-7-8-9-12-19-37-30-28(35-17-15-22(2)3)24(20-32)25(21-33)29(36-18-16-23(4)5)31(30)38-27-14-11-10-13-26(27)34/h10-11,13-14,22-23H,6-9,12,15-19,34H2,1-5H3
InChIKeyUFRFIDGEEBQSLK-UHFFFAOYSA-N
MW553.84 g/mol
LogP9.08
Rot. Bonds17

About 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (PubChem CID 139751623) has the molecular formula C31H43N3O2S2 and a molecular weight of 553.84 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
PubChem CID139751623
Molecular FormulaC31H43N3O2S2
Molecular Weight553.84 g/mol
Exact Mass553.28
IUPAC Name4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCCCCCCCSc1c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c1Sc1ccccc1N
InChIInChI=1S/C31H43N3O2S2/c1-6-7-8-9-12-19-37-30-28(35-17-15-22(2)3)24(20-32)25(21-33)29(36-18-16-23(4)5)31(30)38-27-14-11-10-13-26(27)34/h10-11,13-14,22-23H,6-9,12,15-19,34H2,1-5H3
InChIKeyUFRFIDGEEBQSLK-UHFFFAOYSA-N
XLogP9.08
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
CID 139694396
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
CID 70140314
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (CID 139751623) is 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is CCCCCCCSc1c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c1Sc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The InChIKey is UFRFIDGEEBQSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2S2/c1-6-7-8-9-12-19-37-30-28(35-17-15-22(2)3)24(20-32)25(21-33)29(36-18-16-23(4)5)31(30)38-27-14-11-10-13-26(27)34/h10-11,13-14,22-23H,6-9,12,15-19,34H2,1-5H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile has a molecular weight of 553.84 g/mol, XLogP of 9.08, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).