ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate

C18H26O3S — CID 10663639

IUPACethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C18H26O3S/c1-4-21-17(19)14(3)18(20)12-6-5-7-16(18)22-15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16-,18-/m0/s1
InChIKeySGIVABZCPZQEBI-ZVZYQTTQSA-N
MW322.47 g/mol
LogP3.96
Rot. Bonds5

About ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate

ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate (PubChem CID 10663639) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
PubChem CID10663639
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Nameethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C18H26O3S/c1-4-21-17(19)14(3)18(20)12-6-5-7-16(18)22-15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16-,18-/m0/s1
InChIKeySGIVABZCPZQEBI-ZVZYQTTQSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate with MolForge

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
(3S,3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177653491
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 2-[1-hydroxy-2,2-bis[(4-methylphenyl)sulfanyl]cyclohexyl]acetate
CID 401322
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265355
6-Cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728733
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate?
The IUPAC name of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate (CID 10663639) is ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate is CCOC(=O)[C@H](C)[C@@]1(O)CCCC[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate?
The InChIKey is SGIVABZCPZQEBI-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H26O3S/c1-4-21-17(19)14(3)18(20)12-6-5-7-16(18)22-15-10-8-13(2)9-11-15/h8-11,14,16,20H,4-7,12H2,1-3H3/t14-,16-,18-/m0/s1.
What are the key properties of ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate?
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate has a molecular weight of 322.47 g/mol, XLogP of 3.96, 5 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-(4-methylphenyl)sulfanylcyclohexyl]propanoate is sourced from PubChem (CID 10663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).