[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate

C23H20BrCl2NO4S — CID 18647884

IUPAC[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate
SMILESC[C@H](CSC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1Br
InChIInChI=1S/C23H20BrCl2NO4S/c1-12(11-32-22(29)14-5-6-16(25)17(26)9-14)21(28)30-19-15-8-13(10-27)4-7-18(15)31-23(2,3)20(19)24/h4-9,12,19-20H,11H2,1-3H3/t12-,19+,20-/m1/s1
InChIKeyIGXPWFLWGAHYLD-OITMNORJSA-N
MW557.29 g/mol
LogP6.59
Rot. Bonds5

About [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate

[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate (PubChem CID 18647884) has the molecular formula C23H20BrCl2NO4S and a molecular weight of 557.29 g/mol. Its IUPAC name is [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate
PubChem CID18647884
Molecular FormulaC23H20BrCl2NO4S
Molecular Weight557.29 g/mol
Exact Mass554.97
IUPAC Name[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate
SMILESC[C@H](CSC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1Br
InChIInChI=1S/C23H20BrCl2NO4S/c1-12(11-32-22(29)14-5-6-16(25)17(26)9-14)21(28)30-19-15-8-13(10-27)4-7-18(15)31-23(2,3)20(19)24/h4-9,12,19-20H,11H2,1-3H3/t12-,19+,20-/m1/s1
InChIKeyIGXPWFLWGAHYLD-OITMNORJSA-N
XLogP6.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate?
The IUPAC name of [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate (CID 18647884) is [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate is C[C@H](CSC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1Br.
What is the InChIKey of [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate?
The InChIKey is IGXPWFLWGAHYLD-OITMNORJSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4S/c1-12(11-32-22(29)14-5-6-16(25)17(26)9-14)21(28)30-19-15-8-13(10-27)4-7-18(15)31-23(2,3)20(19)24/h4-9,12,19-20H,11H2,1-3H3/t12-,19+,20-/m1/s1.
What are the key properties of [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate?
[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate has a molecular weight of 557.29 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 18647884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).