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

C24H30O4S2 — CID 134923879

IUPACethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC[C@]1(Sc1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O4S2/c1-4-28-22(25)17-23(26)15-5-6-16-24(23,29-20-11-7-18(2)8-12-20)30(27)21-13-9-19(3)10-14-21/h7-14,26H,4-6,15-17H2,1-3H3/t23-,24-,30?/m0/s1
InChIKeyVTFGUSPRNAJRLI-WHQCUXSLSA-N
MW446.63 g/mol
LogP5.16
Rot. Bonds7

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

ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate (PubChem CID 134923879) has the molecular formula C24H30O4S2 and a molecular weight of 446.63 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
PubChem CID134923879
Molecular FormulaC24H30O4S2
Molecular Weight446.63 g/mol
Exact Mass446.16
IUPAC Nameethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC[C@]1(Sc1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O4S2/c1-4-28-22(25)17-23(26)15-5-6-16-24(23,29-20-11-7-18(2)8-12-20)30(27)21-13-9-19(3)10-14-21/h7-14,26H,4-6,15-17H2,1-3H3/t23-,24-,30?/m0/s1
InChIKeyVTFGUSPRNAJRLI-WHQCUXSLSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate (CID 134923879) is ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate is CCOC(=O)C[C@@]1(O)CCCC[C@]1(Sc1ccc(C)cc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate?
The InChIKey is VTFGUSPRNAJRLI-WHQCUXSLSA-N. The full InChI is InChI=1S/C24H30O4S2/c1-4-28-22(25)17-23(26)15-5-6-16-24(23,29-20-11-7-18(2)8-12-20)30(27)21-13-9-19(3)10-14-21/h7-14,26H,4-6,15-17H2,1-3H3/t23-,24-,30?/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate?
ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate has a molecular weight of 446.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate is sourced from PubChem (CID 134923879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).