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

C19H28O4S — CID 23256300

IUPACethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
SMILESCCOC(=O)[C@@H](CC)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O4S/c1-4-16(18(20)23-5-2)19(21)13-7-6-8-17(19)24(22)15-11-9-14(3)10-12-15/h9-12,16-17,21H,4-8,13H2,1-3H3/t16-,17+,19+,24?/m1/s1
InChIKeyWEUAUAVWCGZCHS-VSWDWVLASA-N
MW352.50 g/mol
LogP3.37
Rot. Bonds6

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

ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate (PubChem CID 23256300) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
PubChem CID23256300
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Nameethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
SMILESCCOC(=O)[C@@H](CC)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O4S/c1-4-16(18(20)23-5-2)19(21)13-7-6-8-17(19)24(22)15-11-9-14(3)10-12-15/h9-12,16-17,21H,4-8,13H2,1-3H3/t16-,17+,19+,24?/m1/s1
InChIKeyWEUAUAVWCGZCHS-VSWDWVLASA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
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-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
CID 82855879
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
CID 15046040
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481
ethyl 2-[(1R)-1-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylsulfanylcyclohexyl]acetate
CID 10949356
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate?
The IUPAC name of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate (CID 23256300) is ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate is CCOC(=O)[C@@H](CC)[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]butanoate?
The InChIKey is WEUAUAVWCGZCHS-VSWDWVLASA-N. The full InChI is InChI=1S/C19H28O4S/c1-4-16(18(20)23-5-2)19(21)13-7-6-8-17(19)24(22)15-11-9-14(3)10-12-15/h9-12,16-17,21H,4-8,13H2,1-3H3/t16-,17+,19+,24?/m1/s1.
What are the key properties of ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate?
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate has a molecular weight of 352.50 g/mol, XLogP of 3.37, 6 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]butanoate is sourced from PubChem (CID 23256300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).