butanoate;tris(4-cyclohexylphenyl)sulfanium

C40H52O2S — CID 159058551

IUPACbutanoate;tris(4-cyclohexylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1cc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)ccc1C1CCCCC1
InChIInChI=1S/C36H45S.C4H8O2/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37(35-24-18-32(19-25-35)29-12-6-2-7-13-29)36-26-20-33(21-27-36)30-14-8-3-9-15-30;1-2-3-4(5)6/h16-30H,1-15H2;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJYEAONHQCFWMJQ-UHFFFAOYSA-M
MW596.92 g/mol
LogP10.46
Rot. Bonds8

About butanoate;tris(4-cyclohexylphenyl)sulfanium

butanoate;tris(4-cyclohexylphenyl)sulfanium (PubChem CID 159058551) has the molecular formula C40H52O2S and a molecular weight of 596.92 g/mol. Its IUPAC name is butanoate;tris(4-cyclohexylphenyl)sulfanium.

Molecular Properties

Compound Namebutanoate;tris(4-cyclohexylphenyl)sulfanium
PubChem CID159058551
Molecular FormulaC40H52O2S
Molecular Weight596.92 g/mol
Exact Mass596.37
IUPAC Namebutanoate;tris(4-cyclohexylphenyl)sulfanium
SMILESCCCC(=O)[O-].c1cc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)ccc1C1CCCCC1
InChIInChI=1S/C36H45S.C4H8O2/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37(35-24-18-32(19-25-35)29-12-6-2-7-13-29)36-26-20-33(21-27-36)30-14-8-3-9-15-30;1-2-3-4(5)6/h16-30H,1-15H2;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyJYEAONHQCFWMJQ-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'}

Analyze butanoate;tris(4-cyclohexylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
CID 158568993
(4-cyclohexylphenyl)-bis(4-hydroxyphenyl)sulfanium
CID 58820907
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
N-(4-aminophenyl)sulfonylethanimidate;N-(4-aminophenyl)sulfonylnonanimidate;bis((4-cyclohexylphenyl)-diphenylsulfanium)
CID 165061833
butanoate;dicyclohexylazanium
CID 141420564
bis(4-cyclohexylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 166005175
(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
CID 140938572
butanoate;ytterbium(2+)
CID 88777454
(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
CID 156683838
butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
CID 145386737

Frequently Asked Questions

What is the IUPAC name of butanoate;tris(4-cyclohexylphenyl)sulfanium?
The IUPAC name of butanoate;tris(4-cyclohexylphenyl)sulfanium (CID 159058551) is butanoate;tris(4-cyclohexylphenyl)sulfanium.
What is the SMILES notation for butanoate;tris(4-cyclohexylphenyl)sulfanium?
The canonical SMILES for butanoate;tris(4-cyclohexylphenyl)sulfanium is CCCC(=O)[O-].c1cc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)ccc1C1CCCCC1.
What is the InChIKey of butanoate;tris(4-cyclohexylphenyl)sulfanium?
The InChIKey is JYEAONHQCFWMJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45S.C4H8O2/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37(35-24-18-32(19-25-35)29-12-6-2-7-13-29)36-26-20-33(21-27-36)30-14-8-3-9-15-30;1-2-3-4(5)6/h16-30H,1-15H2;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;tris(4-cyclohexylphenyl)sulfanium?
butanoate;tris(4-cyclohexylphenyl)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;tris(4-cyclohexylphenyl)sulfanium is sourced from PubChem (CID 159058551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).