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

C24H28ClN3O2S — CID 11004994

IUPAC4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CCOc1c(Cl)c(Sc2ccccc2N)c(OCCC(C)C)c(C#N)c1C#N
InChIInChI=1S/C24H28ClN3O2S/c1-15(2)9-11-29-22-17(13-26)18(14-27)23(30-12-10-16(3)4)24(21(22)25)31-20-8-6-5-7-19(20)28/h5-8,15-16H,9-12,28H2,1-4H3
InChIKeyITHGJBOHJYGFQQ-UHFFFAOYSA-N
MW458.03 g/mol
LogP6.67
Rot. Bonds10

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

4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (PubChem CID 11004994) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
PubChem CID11004994
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CCOc1c(Cl)c(Sc2ccccc2N)c(OCCC(C)C)c(C#N)c1C#N
InChIInChI=1S/C24H28ClN3O2S/c1-15(2)9-11-29-22-17(13-26)18(14-27)23(30-12-10-16(3)4)24(21(22)25)31-20-8-6-5-7-19(20)28/h5-8,15-16H,9-12,28H2,1-4H3
InChIKeyITHGJBOHJYGFQQ-UHFFFAOYSA-N
XLogP6.67
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (CID 11004994) is 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is CC(C)CCOc1c(Cl)c(Sc2ccccc2N)c(OCCC(C)C)c(C#N)c1C#N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ITHGJBOHJYGFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-15(2)9-11-29-22-17(13-26)18(14-27)23(30-12-10-16(3)4)24(21(22)25)31-20-8-6-5-7-19(20)28/h5-8,15-16H,9-12,28H2,1-4H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile has a molecular weight of 458.03 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 11004994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).