4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol

C38H42BBr3O10S4 — CID 158206159

IUPAC4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESCC1(C)OB(c2ccc3c(c2)S(=O)(=O)CC3O)OC1(C)C.CS(=O)(=O)c1cc(Br)ccc1C=O.CSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO
InChIInChI=1S/C14H19BO5S.C8H7BrO3S.C8H9BrOS.C8H7BrOS/c1-13(2)14(3,4)20-15(19-13)9-5-6-10-11(16)8-21(17,18)12(10)7-9;1-13(11,12)8-4-7(9)3-2-6(8)5-10;2*1-11-8-4-7(9)3-2-6(8)5-10/h5-7,11,16H,8H2,1-4H3;2-5H,1H3;2-4,10H,5H2,1H3;2-5H,1H3
InChIKeyGBNFLUJNPLFUQF-UHFFFAOYSA-N
MW1037.54 g/mol
LogP8.12
Rot. Bonds7

About 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol

4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 158206159) has the molecular formula C38H42BBr3O10S4 and a molecular weight of 1037.54 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID158206159
Molecular FormulaC38H42BBr3O10S4
Molecular Weight1037.54 g/mol
Exact Mass1033.93
IUPAC Name4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESCC1(C)OB(c2ccc3c(c2)S(=O)(=O)CC3O)OC1(C)C.CS(=O)(=O)c1cc(Br)ccc1C=O.CSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO
InChIInChI=1S/C14H19BO5S.C8H7BrO3S.C8H9BrOS.C8H7BrOS/c1-13(2)14(3,4)20-15(19-13)9-5-6-10-11(16)8-21(17,18)12(10)7-9;1-13(11,12)8-4-7(9)3-2-6(8)5-10;2*1-11-8-4-7(9)3-2-6(8)5-10/h5-7,11,16H,8H2,1-4H3;2-5H,1H3;2-4,10H,5H2,1H3;2-5H,1H3
InChIKeyGBNFLUJNPLFUQF-UHFFFAOYSA-N
XLogP8.12
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.54
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol (CID 158206159) is 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol is CC1(C)OB(c2ccc3c(c2)S(=O)(=O)CC3O)OC1(C)C.CS(=O)(=O)c1cc(Br)ccc1C=O.CSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO.
What is the InChIKey of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is GBNFLUJNPLFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO5S.C8H7BrO3S.C8H9BrOS.C8H7BrOS/c1-13(2)14(3,4)20-15(19-13)9-5-6-10-11(16)8-21(17,18)12(10)7-9;1-13(11,12)8-4-7(9)3-2-6(8)5-10;2*1-11-8-4-7(9)3-2-6(8)5-10/h5-7,11,16H,8H2,1-4H3;2-5H,1H3;2-4,10H,5H2,1H3;2-5H,1H3.
What are the key properties of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol?
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 1037.54 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 158206159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).