(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol

C16H15BrO2S — CID 104951096

IUPAC(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCSc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H15BrO2S/c1-20-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1
InChIKeyOMWKDKYIPHKCTG-LBAUFKAWSA-N
MW351.27 g/mol
LogP4.73
Rot. Bonds2

About (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951096) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951096
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCSc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H15BrO2S/c1-20-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1
InChIKeyOMWKDKYIPHKCTG-LBAUFKAWSA-N
XLogP4.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-fluoro-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104948023
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947237
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951129
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 104951173
6-bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715570
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(4R)-6-bromo-2-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951446
7-bromo-N-methyl-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114711607
6-bromo-2-(2,4-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715629
(4S)-6-bromo-2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951176

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 104951096) is (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol is CSc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1.
What is the InChIKey of (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is OMWKDKYIPHKCTG-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-20-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 351.27 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).