3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate

C25H32O3S — CID 118689526

IUPAC3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate
SMILESCCC(CC)(OC(=O)COc1cccc(Sc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C25H32O3S/c1-3-25(4-2,20-12-7-5-8-13-20)28-24(26)19-27-21-14-11-17-23(18-21)29-22-15-9-6-10-16-22/h6,9-11,14-18,20H,3-5,7-8,12-13,19H2,1-2H3
InChIKeyXXSWZDASJCYOIT-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.90
Rot. Bonds9

About 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate

3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate (PubChem CID 118689526) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate.

Molecular Properties

Compound Name3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate
PubChem CID118689526
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate
SMILESCCC(CC)(OC(=O)COc1cccc(Sc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C25H32O3S/c1-3-25(4-2,20-12-7-5-8-13-20)28-24(26)19-27-21-14-11-17-23(18-21)29-22-15-9-6-10-16-22/h6,9-11,14-18,20H,3-5,7-8,12-13,19H2,1-2H3
InChIKeyXXSWZDASJCYOIT-UHFFFAOYSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
CID 171804931
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7902946
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
1-(cyclohexylmethoxy)-3-tritylsulfanylbenzene
CID 166538038
(4-acetyloxyphenyl)-diphenylsulfanium;bis(4-hydroxyphenyl)-phenylsulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris(4-methoxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanium;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 160736418
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555429
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
2-(3-chlorosulfanylphenoxy)acetic acid
CID 19384692

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate?
The IUPAC name of 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate (CID 118689526) is 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate.
What is the SMILES notation for 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate?
The canonical SMILES for 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate is CCC(CC)(OC(=O)COc1cccc(Sc2ccccc2)c1)C1CCCCC1.
What is the InChIKey of 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate?
The InChIKey is XXSWZDASJCYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-3-25(4-2,20-12-7-5-8-13-20)28-24(26)19-27-21-14-11-17-23(18-21)29-22-15-9-6-10-16-22/h6,9-11,14-18,20H,3-5,7-8,12-13,19H2,1-2H3.
What are the key properties of 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate?
3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate has a molecular weight of 412.60 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpentan-3-yl 2-(3-phenylsulfanylphenoxy)acetate is sourced from PubChem (CID 118689526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).