2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid

C19H26O4S — CID 10712854

IUPAC2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid
SMILESCCOC(=O)C(SCC(=O)O)c1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C19H26O4S/c1-2-23-19(22)18(24-13-17(20)21)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h8-11,14,18H,2-7,12-13H2,1H3,(H,20,21)
InChIKeyHTTWTYKNGHASAF-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.23
Rot. Bonds8

About 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid

2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid (PubChem CID 10712854) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid
PubChem CID10712854
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid
SMILESCCOC(=O)C(SCC(=O)O)c1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C19H26O4S/c1-2-23-19(22)18(24-13-17(20)21)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h8-11,14,18H,2-7,12-13H2,1H3,(H,20,21)
InChIKeyHTTWTYKNGHASAF-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Biphenylylacetic acid ethyl ester
CID 26436
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Thiospasmin
CID 71525
Mls003107273
CID 320212
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
Propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9837805
Butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9899945
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
3,7-Dimethyloct-6-enyl 2-(4-methylphenyl)acetate
CID 118720731
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
2-Ethylthio-2,2-diphenylacetic acid
CID 736040

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid (CID 10712854) is 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid is CCOC(=O)C(SCC(=O)O)c1ccc(CC2CCCCC2)cc1.
What is the InChIKey of 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HTTWTYKNGHASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-2-23-19(22)18(24-13-17(20)21)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h8-11,14,18H,2-7,12-13H2,1H3,(H,20,21).
What are the key properties of 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid?
2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid has a molecular weight of 350.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(cyclohexylmethyl)phenyl]-2-ethoxy-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 10712854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).