methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate

C15H18O3S — CID 586317

IUPACmethyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate
SMILESCOC(=O)CC1CCC(Sc2ccccc2)CC1=O
InChIInChI=1S/C15H18O3S/c1-18-15(17)9-11-7-8-13(10-14(11)16)19-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyYEWWUZWVVDQITG-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate

methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate (PubChem CID 586317) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate
PubChem CID586317
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namemethyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate
SMILESCOC(=O)CC1CCC(Sc2ccccc2)CC1=O
InChIInChI=1S/C15H18O3S/c1-18-15(17)9-11-7-8-13(10-14(11)16)19-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyYEWWUZWVVDQITG-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12510756
2-(3-Phenylsulfanylpropyl)cyclohexan-1-one
CID 12628199
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate?
The IUPAC name of methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate (CID 586317) is methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate?
The canonical SMILES for methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate is COC(=O)CC1CCC(Sc2ccccc2)CC1=O.
What is the InChIKey of methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate?
The InChIKey is YEWWUZWVVDQITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-18-15(17)9-11-7-8-13(10-14(11)16)19-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate?
methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate has a molecular weight of 278.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-4-phenylsulfanylcyclohexyl)acetate is sourced from PubChem (CID 586317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).