2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate

C28H36O4S2 — CID 54252586

IUPAC2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate
SMILESO=C(CSc1ccc(O)c(C2CCCCC2)c1)OCCSc1ccc(O)c(C2CCCCC2)c1
InChIInChI=1S/C28H36O4S2/c29-26-13-11-22(17-24(26)20-7-3-1-4-8-20)33-16-15-32-28(31)19-34-23-12-14-27(30)25(18-23)21-9-5-2-6-10-21/h11-14,17-18,20-21,29-30H,1-10,15-16,19H2
InChIKeyQXURJGPGVVUCDO-UHFFFAOYSA-N
MW500.73 g/mol
LogP7.62
Rot. Bonds9

About 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate

2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate (PubChem CID 54252586) has the molecular formula C28H36O4S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate
PubChem CID54252586
Molecular FormulaC28H36O4S2
Molecular Weight500.73 g/mol
Exact Mass500.21
IUPAC Name2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate
SMILESO=C(CSc1ccc(O)c(C2CCCCC2)c1)OCCSc1ccc(O)c(C2CCCCC2)c1
InChIInChI=1S/C28H36O4S2/c29-26-13-11-22(17-24(26)20-7-3-1-4-8-20)33-16-15-32-28(31)19-34-23-12-14-27(30)25(18-23)21-9-5-2-6-10-21/h11-14,17-18,20-21,29-30H,1-10,15-16,19H2
InChIKeyQXURJGPGVVUCDO-UHFFFAOYSA-N
XLogP7.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-cyclohexylphenol
CID 4606632
3-cyclohexyl-4-hydroxybenzoic acid
CID 19884474
2-(3-cyclohexyl-4-hydroxyphenyl)acetic acid
CID 21199294
bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
CID 54504553
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24980330
4-bromo-2-cyclohexylphenol
CID 22134516
2-cyclopentyl-4-[(3-cyclopentyl-4-hydroxyphenyl)methyl]phenol
CID 139900091
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
3-cycloheptyl-4-hydroxybenzaldehyde
CID 155670668
2-cyclohexyl-4-[4-(3-cyclohexyl-4-hydroxyphenyl)butyl]phenol
CID 23127930
2-cyclohexyl-4-nitrosophenol
CID 586143
4-butan-2-yl-2-cyclohexylphenol
CID 21489929

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate?
The IUPAC name of 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate (CID 54252586) is 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate.
What is the SMILES notation for 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate?
The canonical SMILES for 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate is O=C(CSc1ccc(O)c(C2CCCCC2)c1)OCCSc1ccc(O)c(C2CCCCC2)c1.
What is the InChIKey of 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate?
The InChIKey is QXURJGPGVVUCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4S2/c29-26-13-11-22(17-24(26)20-7-3-1-4-8-20)33-16-15-32-28(31)19-34-23-12-14-27(30)25(18-23)21-9-5-2-6-10-21/h11-14,17-18,20-21,29-30H,1-10,15-16,19H2.
What are the key properties of 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate?
2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate has a molecular weight of 500.73 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate is sourced from PubChem (CID 54252586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).