2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid

C14H12Br2O3S — CID 103430671

IUPAC2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(O)c2cc(Br)c(Br)s2)c1C(=O)O
InChIInChI=1S/C14H12Br2O3S/c1-6-3-4-7(2)11(14(18)19)10(6)12(17)9-5-8(15)13(16)20-9/h3-5,12,17H,1-2H3,(H,18,19)
InChIKeyUPVDDQSBOCKRCW-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.67
Rot. Bonds3

About 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid

2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid (PubChem CID 103430671) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
PubChem CID103430671
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(O)c2cc(Br)c(Br)s2)c1C(=O)O
InChIInChI=1S/C14H12Br2O3S/c1-6-3-4-7(2)11(14(18)19)10(6)12(17)9-5-8(15)13(16)20-9/h3-5,12,17H,1-2H3,(H,18,19)
InChIKeyUPVDDQSBOCKRCW-UHFFFAOYSA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
CID 103430669
(4,5-dibromothiophen-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 80535503
(4,5-dibromothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879530
(4,5-dibromothiophen-2-yl)-(5-fluoro-2-methylphenyl)methanol
CID 80535288
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432672
(4,5-dibromothiophen-2-yl)-(3-methylfuran-2-yl)methanol
CID 80535252
(4,5-dibromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methanol
CID 80538693
(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methanol
CID 80535532
(4,5-dibromothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 115836012
2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid
CID 103430651
5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 80536807
(5-bromo-4-methylthiophen-2-yl)-(2,3,5,6-tetramethylphenyl)methanol
CID 79996997

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid (CID 103430671) is 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(O)c2cc(Br)c(Br)s2)c1C(=O)O.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The InChIKey is UPVDDQSBOCKRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c1-6-3-4-7(2)11(14(18)19)10(6)12(17)9-5-8(15)13(16)20-9/h3-5,12,17H,1-2H3,(H,18,19).
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid has a molecular weight of 420.12 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103430671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).