1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid

C10H9BrO2S — CID 66144703

IUPAC1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(Br)c2)CC1
InChIInChI=1S/C10H9BrO2S/c11-7-2-1-3-8(6-7)14-10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
InChIKeyGKGTXBNIGLUERN-UHFFFAOYSA-N
MW273.15 g/mol
LogP3.16
Rot. Bonds3

About 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid

1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 66144703) has the molecular formula C10H9BrO2S and a molecular weight of 273.15 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID66144703
Molecular FormulaC10H9BrO2S
Molecular Weight273.15 g/mol
Exact Mass271.95
IUPAC Name1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(Br)c2)CC1
InChIInChI=1S/C10H9BrO2S/c11-7-2-1-3-8(6-7)14-10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
InChIKeyGKGTXBNIGLUERN-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
CID 84814036
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61344749
4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
CID 66073076
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
CID 66112160
1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66148061
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353087
S-(3-bromophenyl) ethanethioate
CID 71374837
1-bromo-3-hydroxysulfanylbenzene
CID 142318531
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid (CID 66144703) is 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid is O=C(O)C1(Sc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is GKGTXBNIGLUERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2S/c11-7-2-1-3-8(6-7)14-10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13).
What are the key properties of 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid?
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 273.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 66144703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).