(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol

C13H13BrO3S2 — CID 65278954

IUPAC(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
SMILESCc1cc(Br)c(C(O)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13BrO3S2/c1-8-6-11(14)13(18-8)12(15)9-4-3-5-10(7-9)19(2,16)17/h3-7,12,15H,1-2H3
InChIKeyOJMIGIOGVWOSER-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.30
Rot. Bonds3

About (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol

(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol (PubChem CID 65278954) has the molecular formula C13H13BrO3S2 and a molecular weight of 361.28 g/mol. Its IUPAC name is (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol.

Molecular Properties

Compound Name(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
PubChem CID65278954
Molecular FormulaC13H13BrO3S2
Molecular Weight361.28 g/mol
Exact Mass359.95
IUPAC Name(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
SMILESCc1cc(Br)c(C(O)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13BrO3S2/c1-8-6-11(14)13(18-8)12(15)9-4-3-5-10(7-9)19(2,16)17/h3-7,12,15H,1-2H3
InChIKeyOJMIGIOGVWOSER-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol?
The IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol (CID 65278954) is (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol.
What is the SMILES notation for (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol?
The canonical SMILES for (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol is Cc1cc(Br)c(C(O)c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol?
The InChIKey is OJMIGIOGVWOSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3S2/c1-8-6-11(14)13(18-8)12(15)9-4-3-5-10(7-9)19(2,16)17/h3-7,12,15H,1-2H3.
What are the key properties of (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol?
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol has a molecular weight of 361.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol is sourced from PubChem (CID 65278954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).