ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate

C20H30O4S2 — CID 10949356

IUPACethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCCC1(SC(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4S2/c1-5-24-18(21)14-19(22)12-6-7-13-20(19,25-15(2)3)26(23)17-10-8-16(4)9-11-17/h8-11,15,22H,5-7,12-14H2,1-4H3/t19-,20?,26+/m1/s1
InChIKeyWTPPDCMGTVBMLA-OETVIPGSSA-N
MW398.59 g/mol
LogP4.20
Rot. Bonds7

About ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate

ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate (PubChem CID 10949356) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate
PubChem CID10949356
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Nameethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCCC1(SC(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O4S2/c1-5-24-18(21)14-19(22)12-6-7-13-20(19,25-15(2)3)26(23)17-10-8-16(4)9-11-17/h8-11,15,22H,5-7,12-14H2,1-4H3/t19-,20?,26+/m1/s1
InChIKeyWTPPDCMGTVBMLA-OETVIPGSSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
CID 134923879
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
CID 101408424
ethyl 2-[2-(4-methylphenyl)-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]acetate
CID 58103843
ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanylcyclopropyl]acetate
CID 176866632
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
ethyl 2-[2-ethoxy-5,5-bis(4-methylphenyl)oxolan-2-yl]acetate
CID 10714932
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 174154255
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10671995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate (CID 10949356) is ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate is CCOC(=O)C[C@]1(O)CCCCC1(SC(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate?
The InChIKey is WTPPDCMGTVBMLA-OETVIPGSSA-N. The full InChI is InChI=1S/C20H30O4S2/c1-5-24-18(21)14-19(22)12-6-7-13-20(19,25-15(2)3)26(23)17-10-8-16(4)9-11-17/h8-11,15,22H,5-7,12-14H2,1-4H3/t19-,20?,26+/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate?
ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate has a molecular weight of 398.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate is sourced from PubChem (CID 10949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).