ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate

C20H30O4S — CID 10642687

IUPACethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4S/c1-5-24-19(21)18(14(2)3)20(22)13-7-6-8-17(20)25(23)16-11-9-15(4)10-12-16/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t17-,18-,20+,25-/m0/s1
InChIKeyFJXFYUCJZDITJZ-FTWJINIUSA-N
MW366.52 g/mol
LogP3.61
Rot. Bonds6

About ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate

ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate (PubChem CID 10642687) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
PubChem CID10642687
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Nameethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4S/c1-5-24-19(21)18(14(2)3)20(22)13-7-6-8-17(20)25(23)16-11-9-15(4)10-12-16/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t17-,18-,20+,25-/m0/s1
InChIKeyFJXFYUCJZDITJZ-FTWJINIUSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10671995
3-ethoxypropyl (2R)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10814155
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 101086540
ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate
CID 10949356
ethyl 4-cyclopropylsulfinylbenzoate
CID 170184554
ethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoate
CID 62398797
2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
CID 15046040
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
CID 114502131
ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
CID 134923879
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate (CID 10642687) is ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate is CCOC(=O)[C@H](C(C)C)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate?
The InChIKey is FJXFYUCJZDITJZ-FTWJINIUSA-N. The full InChI is InChI=1S/C20H30O4S/c1-5-24-19(21)18(14(2)3)20(22)13-7-6-8-17(20)25(23)16-11-9-15(4)10-12-16/h9-12,14,17-18,22H,5-8,13H2,1-4H3/t17-,18-,20+,25-/m0/s1.
What are the key properties of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate?
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate has a molecular weight of 366.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate is sourced from PubChem (CID 10642687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).