1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol

C16H13BrO2S — CID 61088025

IUPAC1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2csc3ccccc23)cc1Br
InChIInChI=1S/C16H13BrO2S/c1-19-14-7-6-10(8-13(14)17)16(18)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,18H,1H3
InChIKeyUMSSMPKTCKPONO-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.75
Rot. Bonds3

About 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol

1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol (PubChem CID 61088025) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol
PubChem CID61088025
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2csc3ccccc23)cc1Br
InChIInChI=1S/C16H13BrO2S/c1-19-14-7-6-10(8-13(14)17)16(18)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,18H,1H3
InChIKeyUMSSMPKTCKPONO-UHFFFAOYSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
1-benzothiophen-3-yl-(4-tert-butylphenyl)methanol
CID 63426745
1-benzothiophen-3-yl-(3-chloro-4-methylphenyl)methanol
CID 63194986
1-benzothiophen-3-yl-(2-methoxy-4,6-dimethylphenyl)methanol
CID 106679584
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
(3-bromo-4-methoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107955289
(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
CID 115369701
(3-bromo-4-methoxyphenyl)-(2-methylfuran-3-yl)methanol
CID 61100656
1-benzothiophen-3-yl-(3-chloro-4-iodophenyl)methanol
CID 103210159
(3-bromo-4-methoxyphenyl)-(2-methoxy-3,4-dimethylphenyl)methanol
CID 103432477
1-benzothiophen-3-yl-(3-bromo-5-fluorophenyl)methanol
CID 61088373

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol?
The IUPAC name of 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol (CID 61088025) is 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol.
What is the SMILES notation for 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol?
The canonical SMILES for 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol is COc1ccc(C(O)c2csc3ccccc23)cc1Br.
What is the InChIKey of 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol?
The InChIKey is UMSSMPKTCKPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-19-14-7-6-10(8-13(14)17)16(18)12-9-20-15-5-3-2-4-11(12)15/h2-9,16,18H,1H3.
What are the key properties of 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol?
1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol has a molecular weight of 349.25 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol is sourced from PubChem (CID 61088025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).