1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid

C11H11BrO2S — CID 84814036

IUPAC1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CSc2cccc(Br)c2)CC1
InChIInChI=1S/C11H11BrO2S/c12-8-2-1-3-9(6-8)15-7-11(4-5-11)10(13)14/h1-3,6H,4-5,7H2,(H,13,14)
InChIKeyRRZKQBNXZBOHMR-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.41
Rot. Bonds4

About 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid

1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid (PubChem CID 84814036) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
PubChem CID84814036
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CSc2cccc(Br)c2)CC1
InChIInChI=1S/C11H11BrO2S/c12-8-2-1-3-9(6-8)15-7-11(4-5-11)10(13)14/h1-3,6H,4-5,7H2,(H,13,14)
InChIKeyRRZKQBNXZBOHMR-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
CID 65002362
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
2-(3-bromophenyl)sulfanylacetaldehyde
CID 54207493
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid (CID 84814036) is 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CSc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid?
The InChIKey is RRZKQBNXZBOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S/c12-8-2-1-3-9(6-8)15-7-11(4-5-11)10(13)14/h1-3,6H,4-5,7H2,(H,13,14).
What are the key properties of 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid?
1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84814036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).