methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate

C18H24O4S — CID 5314363

IUPACmethyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1C(=O)CCCC1(C)C)S(=O)c1ccccc1
InChIInChI=1S/C18H24O4S/c1-18(2)11-7-10-15(19)14(18)12-16(17(20)22-3)23(21)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3
InChIKeyBTFFFGHGFBWPDN-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate

methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate (PubChem CID 5314363) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate
PubChem CID5314363
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Namemethyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1C(=O)CCCC1(C)C)S(=O)c1ccccc1
InChIInChI=1S/C18H24O4S/c1-18(2)11-7-10-15(19)14(18)12-16(17(20)22-3)23(21)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3
InChIKeyBTFFFGHGFBWPDN-UHFFFAOYSA-N
XLogP3.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate
CID 10090187
3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
[(4R)-4-(benzenesulfinyl)-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67417487
(3R)-2-benzyl-3-methyl-3-(2-methylpropyl)cyclohexan-1-one
CID 102201797
methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
CID 10314585
methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate
CID 44721187
methyl 3-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 13213172
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid
CID 10955545

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate?
The IUPAC name of methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate (CID 5314363) is methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate is COC(=O)C(CC1C(=O)CCCC1(C)C)S(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate?
The InChIKey is BTFFFGHGFBWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-18(2)11-7-10-15(19)14(18)12-16(17(20)22-3)23(21)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3.
What are the key properties of methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate?
methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate has a molecular weight of 336.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate is sourced from PubChem (CID 5314363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).