ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate

C18H26O4S — CID 23256298

IUPACethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O4S/c1-4-22-17(19)14(3)18(20)12-6-5-7-16(18)23(21)15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16+,18+,23?/m1/s1
InChIKeyXPHYNCRDRAJGJD-FICPVQHSSA-N
MW338.47 g/mol
LogP2.98
Rot. Bonds5

About ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate

ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate (PubChem CID 23256298) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate
PubChem CID23256298
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O4S/c1-4-22-17(19)14(3)18(20)12-6-5-7-16(18)23(21)15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16+,18+,23?/m1/s1
InChIKeyXPHYNCRDRAJGJD-FICPVQHSSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate with MolForge

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
AG-G-96295
CID 11638637
Ethyl 2-[1-hydroxy-2,2-bis[(4-methylphenyl)sulfanyl]cyclohexyl]acetate
CID 401322
Methyl 4-(4-fluorophenyl)sulfonyl-2-(methylperoxymethyl)-3-phenylbutanoate
CID 88285547
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
CID 10763423
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate (CID 23256298) is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate is CCOC(=O)[C@@H](C)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate?
The InChIKey is XPHYNCRDRAJGJD-FICPVQHSSA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-22-17(19)14(3)18(20)12-6-5-7-16(18)23(21)15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16+,18+,23?/m1/s1.
What are the key properties of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate?
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate has a molecular weight of 338.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]propanoate is sourced from PubChem (CID 23256298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).