1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol

C12H9BrO3S — CID 79595048

IUPAC1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol
SMILESOC(c1ccc2c(c1)OCO2)c1cscc1Br
InChIInChI=1S/C12H9BrO3S/c13-9-5-17-4-8(9)12(14)7-1-2-10-11(3-7)16-6-15-10/h1-5,12,14H,6H2
InChIKeyVTDGTHOPEXMOSU-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.32
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol

1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol (PubChem CID 79595048) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol
PubChem CID79595048
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol
SMILESOC(c1ccc2c(c1)OCO2)c1cscc1Br
InChIInChI=1S/C12H9BrO3S/c13-9-5-17-4-8(9)12(14)7-1-2-10-11(3-7)16-6-15-10/h1-5,12,14H,6H2
InChIKeyVTDGTHOPEXMOSU-UHFFFAOYSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiophen-3-yl)methanol
CID 79808329
(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methanol
CID 79595160
1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol
CID 102829165
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(4-bromothiophen-3-yl)-[4-(dimethylamino)phenyl]methanol
CID 79595156
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol (CID 79595048) is 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol is OC(c1ccc2c(c1)OCO2)c1cscc1Br.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol?
The InChIKey is VTDGTHOPEXMOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c13-9-5-17-4-8(9)12(14)7-1-2-10-11(3-7)16-6-15-10/h1-5,12,14H,6H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol?
1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol has a molecular weight of 313.17 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol is sourced from PubChem (CID 79595048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).