S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate

C32H33NO4S2 — CID 87414753

IUPACS-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate
SMILESCSc1ccccc1N1C(=O)c2ccc(Oc3ccc(SC(=O)[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2C1=O
InChIInChI=1S/C32H33NO4S2/c1-19(2)24-15-9-20(3)17-27(24)32(36)39-23-13-10-21(11-14-23)37-22-12-16-25-26(18-22)31(35)33(30(25)34)28-7-5-6-8-29(28)38-4/h5-8,10-14,16,18-20,24,27H,9,15,17H2,1-4H3/t20-,24+,27-/m1/s1
InChIKeyYLUGKVQTGDBUOJ-WMVAVLGLSA-N
MW559.75 g/mol
LogP8.33
Rot. Bonds7

About S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate

S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate (PubChem CID 87414753) has the molecular formula C32H33NO4S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate
PubChem CID87414753
Molecular FormulaC32H33NO4S2
Molecular Weight559.75 g/mol
Exact Mass559.19
IUPAC NameS-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate
SMILESCSc1ccccc1N1C(=O)c2ccc(Oc3ccc(SC(=O)[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2C1=O
InChIInChI=1S/C32H33NO4S2/c1-19(2)24-15-9-20(3)17-27(24)32(36)39-23-13-10-21(11-14-23)37-22-12-16-25-26(18-22)31(35)33(30(25)34)28-7-5-6-8-29(28)38-4/h5-8,10-14,16,18-20,24,27H,9,15,17H2,1-4H3/t20-,24+,27-/m1/s1
InChIKeyYLUGKVQTGDBUOJ-WMVAVLGLSA-N
XLogP8.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate?
The IUPAC name of S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate (CID 87414753) is S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate.
What is the SMILES notation for S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate?
The canonical SMILES for S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate is CSc1ccccc1N1C(=O)c2ccc(Oc3ccc(SC(=O)[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2C1=O.
What is the InChIKey of S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate?
The InChIKey is YLUGKVQTGDBUOJ-WMVAVLGLSA-N. The full InChI is InChI=1S/C32H33NO4S2/c1-19(2)24-15-9-20(3)17-27(24)32(36)39-23-13-10-21(11-14-23)37-22-12-16-25-26(18-22)31(35)33(30(25)34)28-7-5-6-8-29(28)38-4/h5-8,10-14,16,18-20,24,27H,9,15,17H2,1-4H3/t20-,24+,27-/m1/s1.
What are the key properties of S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate?
S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate has a molecular weight of 559.75 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate is sourced from PubChem (CID 87414753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).