3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid

C11H17BrO2S — CID 70513979

IUPAC3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid
SMILESO=C(O)C=CSC(Br)CC1CCCCC1
InChIInChI=1S/C11H17BrO2S/c12-10(15-7-6-11(13)14)8-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,13,14)
InChIKeyQDGMLKAOHSVZCQ-UHFFFAOYSA-N
MW293.23 g/mol
LogP4.01
Rot. Bonds5

About 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid

3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid (PubChem CID 70513979) has the molecular formula C11H17BrO2S and a molecular weight of 293.23 g/mol. Its IUPAC name is 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid
PubChem CID70513979
Molecular FormulaC11H17BrO2S
Molecular Weight293.23 g/mol
Exact Mass292.01
IUPAC Name3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid
SMILESO=C(O)C=CSC(Br)CC1CCCCC1
InChIInChI=1S/C11H17BrO2S/c12-10(15-7-6-11(13)14)8-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,13,14)
InChIKeyQDGMLKAOHSVZCQ-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
(Z)-3-cyclohexylsulfanylprop-2-enoic acid
CID 67839340
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
CID 86710020
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
(2R)-2-bromo-3-cyclohexylpropan-1-ol
CID 135056962
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
4-cyclohexyl-2-hydroxy-3-(methylamino)butanoic acid
CID 70425259
(2S)-3-cyclohexyl-2-(iodoamino)propanoic acid
CID 142921806
(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 10987299

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid?
The IUPAC name of 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid (CID 70513979) is 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid?
The canonical SMILES for 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid is O=C(O)C=CSC(Br)CC1CCCCC1.
What is the InChIKey of 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid?
The InChIKey is QDGMLKAOHSVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2S/c12-10(15-7-6-11(13)14)8-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,13,14).
What are the key properties of 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid?
3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid has a molecular weight of 293.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 70513979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).