4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile

C31H35N3O3S2 — CID 139751686

IUPAC4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1cccc(OC)c1
InChIInChI=1S/C31H35N3O3S2/c1-4-6-10-17-36-28-24(20-32)25(21-33)29(37-18-11-7-5-2)31(39-27-16-9-8-15-26(27)34)30(28)38-23-14-12-13-22(19-23)35-3/h8-9,12-16,19H,4-7,10-11,17-18,34H2,1-3H3
InChIKeyPQZKCFHVILVUAV-UHFFFAOYSA-N
MW561.77 g/mol
LogP8.46
Rot. Bonds15

About 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile (PubChem CID 139751686) has the molecular formula C31H35N3O3S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
PubChem CID139751686
Molecular FormulaC31H35N3O3S2
Molecular Weight561.77 g/mol
Exact Mass561.21
IUPAC Name4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1cccc(OC)c1
InChIInChI=1S/C31H35N3O3S2/c1-4-6-10-17-36-28-24(20-32)25(21-33)29(37-18-11-7-5-2)31(39-27-16-9-8-15-26(27)34)30(28)38-23-14-12-13-22(19-23)35-3/h8-9,12-16,19H,4-7,10-11,17-18,34H2,1-3H3
InChIKeyPQZKCFHVILVUAV-UHFFFAOYSA-N
XLogP8.46
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
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
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
2-ethoxy-4-(3-methoxyphenyl)sulfanylaniline
CID 63675963
4-(3-methoxyphenyl)sulfanyl-2,6-dimethylpyridine-3-carbonitrile
CID 81052296
N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805953

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile (CID 139751686) is 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile is CCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1cccc(OC)c1.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile?
The InChIKey is PQZKCFHVILVUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S2/c1-4-6-10-17-36-28-24(20-32)25(21-33)29(37-18-11-7-5-2)31(39-27-16-9-8-15-26(27)34)30(28)38-23-14-12-13-22(19-23)35-3/h8-9,12-16,19H,4-7,10-11,17-18,34H2,1-3H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile has a molecular weight of 561.77 g/mol, XLogP of 8.46, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).