ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate

C17H22O3S — CID 100924685

IUPACethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C17H22O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h6-10,19H,3-5,11-12H2,1-2H3/t17-/m1/s1
InChIKeyBULFYUYFARSAOC-QGZVFWFLSA-N
MW306.43 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate (PubChem CID 100924685) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate
PubChem CID100924685
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C17H22O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h6-10,19H,3-5,11-12H2,1-2H3/t17-/m1/s1
InChIKeyBULFYUYFARSAOC-QGZVFWFLSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Methylphenyl)sulfanyl)cyclohex-1-ene-1-carboxylic acid
CID 4961932
Ethyl 2-[1-hydroxy-2,2-bis[(4-methylphenyl)sulfanyl]cyclohexyl]acetate
CID 401322
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 11143183
tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
CID 11545481
Methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 62393648
methyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949358
ethyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949359
tert-butyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949361
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
tert-butyl (E,2R,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 134918466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate (CID 100924685) is ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@]1(O)CCCC=C1Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate?
The InChIKey is BULFYUYFARSAOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22O3S/c1-3-20-16(18)12-17(19)11-5-4-6-15(17)21-14-9-7-13(2)8-10-14/h6-10,19H,3-5,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate has a molecular weight of 306.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 100924685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).