(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate

C14H14O5S-2 — CID 11899490

IUPAC(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@@H]1C[C@H](O)[C@H](Sc2ccccc2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C14H16O5S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12,15H,6-7H2,(H,16,17)(H,18,19)/p-2/t9-,10-,11+,12-/m1/s1
InChIKeyAGCYWAFBTGJTPC-WISYIIOYSA-L
MW294.33 g/mol
LogP-0.97
Rot. Bonds4

About (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate

(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate (PubChem CID 11899490) has the molecular formula C14H14O5S-2 and a molecular weight of 294.33 g/mol. Its IUPAC name is (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
PubChem CID11899490
Molecular FormulaC14H14O5S-2
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
SMILESO=C([O-])[C@@H]1C[C@H](O)[C@H](Sc2ccccc2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C14H16O5S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12,15H,6-7H2,(H,16,17)(H,18,19)/p-2/t9-,10-,11+,12-/m1/s1
InChIKeyAGCYWAFBTGJTPC-WISYIIOYSA-L
XLogP-0.97
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
(3R,4S,5S)-5-phenylsulfanylpiperidine-3,4-diol
CID 139513589
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
CID 158006785
2-nitro-3-phenylsulfanylcyclohexan-1-ol
CID 580564
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)
CID 173061360
2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033547
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The IUPAC name of (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate (CID 11899490) is (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate is O=C([O-])[C@@H]1C[C@H](O)[C@H](Sc2ccccc2)C[C@H]1C(=O)[O-].
What is the InChIKey of (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The InChIKey is AGCYWAFBTGJTPC-WISYIIOYSA-L. The full InChI is InChI=1S/C14H16O5S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12,15H,6-7H2,(H,16,17)(H,18,19)/p-2/t9-,10-,11+,12-/m1/s1.
What are the key properties of (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate has a molecular weight of 294.33 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11899490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).