(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid

C15H20O2S — CID 83958405

IUPAC(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1ccc(SCC)cc1
InChIInChI=1S/C15H20O2S/c1-3-5-12(8-11-15(16)17)13-6-9-14(10-7-13)18-4-2/h6-10H,3-5,11H2,1-2H3,(H,16,17)/b12-8+
InChIKeySPFKRAHXBVGRPL-XYOKQWHBSA-N
MW264.39 g/mol
LogP4.46
Rot. Bonds7

About (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid

(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid (PubChem CID 83958405) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
PubChem CID83958405
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1ccc(SCC)cc1
InChIInChI=1S/C15H20O2S/c1-3-5-12(8-11-15(16)17)13-6-9-14(10-7-13)18-4-2/h6-10H,3-5,11H2,1-2H3,(H,16,17)/b12-8+
InChIKeySPFKRAHXBVGRPL-XYOKQWHBSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-(4-aminophenyl)hept-3-enoic acid
CID 112721867
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
CID 27280853
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553734
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
CID 19824738
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid?
The IUPAC name of (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid (CID 83958405) is (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid.
What is the SMILES notation for (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid?
The canonical SMILES for (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid is CCC/C(=C\CC(=O)O)c1ccc(SCC)cc1.
What is the InChIKey of (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid?
The InChIKey is SPFKRAHXBVGRPL-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-5-12(8-11-15(16)17)13-6-9-14(10-7-13)18-4-2/h6-10H,3-5,11H2,1-2H3,(H,16,17)/b12-8+.
What are the key properties of (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid?
(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid has a molecular weight of 264.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid is sourced from PubChem (CID 83958405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).