(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol

C13H13BrO2S — CID 54978962

IUPAC(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol
SMILESCOc1ccc(C(O)c2sccc2C)cc1Br
InChIInChI=1S/C13H13BrO2S/c1-8-5-6-17-13(8)12(15)9-3-4-11(16-2)10(14)7-9/h3-7,12,15H,1-2H3
InChIKeyVGNSEJAKZHIHDG-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.91
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol

(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol (PubChem CID 54978962) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol
PubChem CID54978962
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol
SMILESCOc1ccc(C(O)c2sccc2C)cc1Br
InChIInChI=1S/C13H13BrO2S/c1-8-5-6-17-13(8)12(15)9-3-4-11(16-2)10(14)7-9/h3-7,12,15H,1-2H3
InChIKeyVGNSEJAKZHIHDG-UHFFFAOYSA-N
XLogP3.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-fluorophenyl)-(3-methylthiophen-2-yl)methanol
CID 79747205
(3-bromo-4-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61080516
(3,4-dimethylphenyl)-(3-methylthiophen-2-yl)methanol
CID 61101702
(3-bromothiophen-2-yl)-(4-methoxy-3-methylphenyl)methanamine
CID 63798442
(3-bromo-4-methoxyphenyl)-(2-methoxy-3,4-dimethylphenyl)methanol
CID 103432477
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
(3-bromo-4-methoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107955289
(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
CID 115369701
(3-chloro-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanamine
CID 43464562
(3-bromo-5-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methanol
CID 65278221
(3-bromo-4-methoxyphenyl)-(2-methylfuran-3-yl)methanol
CID 61100656

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol (CID 54978962) is (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol is COc1ccc(C(O)c2sccc2C)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol?
The InChIKey is VGNSEJAKZHIHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-8-5-6-17-13(8)12(15)9-3-4-11(16-2)10(14)7-9/h3-7,12,15H,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol?
(3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol has a molecular weight of 313.22 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanol is sourced from PubChem (CID 54978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).