tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate

C20H19ClO2S — CID 177440089

IUPACtert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(c2ccccc2)c2ccc(Cl)cc2CS1
InChIInChI=1S/C20H19ClO2S/c1-20(2,3)23-19(22)18-17(13-7-5-4-6-8-13)16-10-9-15(21)11-14(16)12-24-18/h4-11H,12H2,1-3H3
InChIKeyZSOCUPDSQXYQBY-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate

tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate (PubChem CID 177440089) has the molecular formula C20H19ClO2S and a molecular weight of 358.89 g/mol. Its IUPAC name is tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate
PubChem CID177440089
Molecular FormulaC20H19ClO2S
Molecular Weight358.89 g/mol
Exact Mass358.08
IUPAC Nametert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(c2ccccc2)c2ccc(Cl)cc2CS1
InChIInChI=1S/C20H19ClO2S/c1-20(2,3)23-19(22)18-17(13-7-5-4-6-8-13)16-10-9-15(21)11-14(16)12-24-18/h4-11H,12H2,1-3H3
InChIKeyZSOCUPDSQXYQBY-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate (CID 177440089) is tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate is CC(C)(C)OC(=O)C1=C(c2ccccc2)c2ccc(Cl)cc2CS1.
What is the InChIKey of tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate?
The InChIKey is ZSOCUPDSQXYQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2S/c1-20(2,3)23-19(22)18-17(13-7-5-4-6-8-13)16-10-9-15(21)11-14(16)12-24-18/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate?
tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate has a molecular weight of 358.89 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4-phenyl-1H-isothiochromene-3-carboxylate is sourced from PubChem (CID 177440089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).