3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

C22H18ClNO2S — CID 94033978

IUPAC3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCN1/C(=C\c2c(Sc3ccc(Cl)cc3)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H18ClNO2S/c1-22(2)16-6-4-5-7-17(16)24(3)18(22)12-15-19(25)20(26)21(15)27-14-10-8-13(23)9-11-14/h4-12H,1-3H3/b18-12-
InChIKeyHYUDUSILHJBMLE-PDGQHHTCSA-N
MW395.91 g/mol
LogP4.86
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 94033978) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID94033978
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESCN1/C(=C\c2c(Sc3ccc(Cl)cc3)c(=O)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H18ClNO2S/c1-22(2)16-6-4-5-7-17(16)24(3)18(22)12-15-19(25)20(26)21(15)27-14-10-8-13(23)9-11-14/h4-12H,1-3H3/b18-12-
InChIKeyHYUDUSILHJBMLE-PDGQHHTCSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 94033978) is 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is CN1/C(=C\c2c(Sc3ccc(Cl)cc3)c(=O)c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is HYUDUSILHJBMLE-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H18ClNO2S/c1-22(2)16-6-4-5-7-17(16)24(3)18(22)12-15-19(25)20(26)21(15)27-14-10-8-13(23)9-11-14/h4-12H,1-3H3/b18-12-.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 395.91 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 94033978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).