butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium

C40H52O2S — CID 158568993

IUPACbutanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C36H45S.C4H8O2/c1-6-16-28(17-7-1)31-26-34(29-18-8-2-9-19-29)36(35(27-31)30-20-10-3-11-21-30)37(32-22-12-4-13-23-32)33-24-14-5-15-25-33;1-2-3-4(5)6/h4-5,12-15,22-30H,1-3,6-11,16-21H2;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyHRVRDOKFAWIDMK-UHFFFAOYSA-M
MW596.92 g/mol
LogP10.46
Rot. Bonds8

About butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium

butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium (PubChem CID 158568993) has the molecular formula C40H52O2S and a molecular weight of 596.92 g/mol. Its IUPAC name is butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium.

Molecular Properties

Compound Namebutanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
PubChem CID158568993
Molecular FormulaC40H52O2S
Molecular Weight596.92 g/mol
Exact Mass596.37
IUPAC Namebutanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C36H45S.C4H8O2/c1-6-16-28(17-7-1)31-26-34(29-18-8-2-9-19-29)36(35(27-31)30-20-10-3-11-21-30)37(32-22-12-4-13-23-32)33-24-14-5-15-25-33;1-2-3-4(5)6/h4-5,12-15,22-30H,1-3,6-11,16-21H2;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyHRVRDOKFAWIDMK-UHFFFAOYSA-M
XLogP10.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.92
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoate;tris(4-cyclohexylphenyl)sulfanium
CID 159058551
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
heptanoate;triphenylsulfanium
CID 87067214
2,4-di(cycloheptyl)-6-phenylphenol;2,4-dicyclohexyl-6-phenylphenol;2,4-di(cyclooctyl)-6-phenylphenol;2,4-dicyclopentyl-6-phenylphenol
CID 158976886
butanoate;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)sulfanium
CID 158412118
sodium;benzene;butanoate
CID 160864894
2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
CID 144725017
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
butanoate;dicyclohexylazanium
CID 141420564
(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
CID 140938572
butanoate;ytterbium(2+)
CID 88777454

Frequently Asked Questions

What is the IUPAC name of butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium?
The IUPAC name of butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium (CID 158568993) is butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium.
What is the SMILES notation for butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium?
The canonical SMILES for butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium is CCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1.
What is the InChIKey of butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium?
The InChIKey is HRVRDOKFAWIDMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45S.C4H8O2/c1-6-16-28(17-7-1)31-26-34(29-18-8-2-9-19-29)36(35(27-31)30-20-10-3-11-21-30)37(32-22-12-4-13-23-32)33-24-14-5-15-25-33;1-2-3-4(5)6/h4-5,12-15,22-30H,1-3,6-11,16-21H2;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium?
butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium has a molecular weight of 596.92 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium is sourced from PubChem (CID 158568993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).