3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid

C12H15BrO2S — CID 102765686

IUPAC3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
SMILESCCC(C)SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyOQJXAFUENJTFAK-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.18
Rot. Bonds5

About 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid

3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 102765686) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
PubChem CID102765686
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
SMILESCCC(C)SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyOQJXAFUENJTFAK-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid (CID 102765686) is 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid is CCC(C)SCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is OQJXAFUENJTFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid?
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 303.22 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 102765686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).