[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium

C32H51O5S+ — CID 59611893

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
SMILESCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H51O5S/c1-3-5-7-12-22-36-31(34)20-24-38(25-21-32(35)37-23-13-8-6-4-2)26-30(33)29-18-16-28(17-19-29)27-14-10-9-11-15-27/h16-19,27H,3-15,20-26H2,1-2H3/q+1
InChIKeyYMHDDWCQRUWODQ-UHFFFAOYSA-N
MW547.82 g/mol
LogP7.56
Rot. Bonds20

About [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium

[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium (PubChem CID 59611893) has the molecular formula C32H51O5S+ and a molecular weight of 547.82 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
PubChem CID59611893
Molecular FormulaC32H51O5S+
Molecular Weight547.82 g/mol
Exact Mass547.35
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
SMILESCCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H51O5S/c1-3-5-7-12-22-36-31(34)20-24-38(25-21-32(35)37-23-13-8-6-4-2)26-30(33)29-18-16-28(17-19-29)27-14-10-9-11-15-27/h16-19,27H,3-15,20-26H2,1-2H3/q+1
InChIKeyYMHDDWCQRUWODQ-UHFFFAOYSA-N
XLogP7.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 11278322
2-(Carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid
CID 11305153
Ethyl 2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzo[b,e]thiepin-3-yl)propionat
CID 12832513
butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832526
2-(Cyclohexylsulfanyl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 3335772
propyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832522
2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832528
pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832530
hexyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832533
2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 12832548
2-(Biphenyl-4-carbonyl)-3-oxo-butyric acid ethyl ester
CID 2756667
Ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium (CID 59611893) is [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium is CCCCCCOC(=O)CC[S+](CCC(=O)OCCCCCC)CC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
The InChIKey is YMHDDWCQRUWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51O5S/c1-3-5-7-12-22-36-31(34)20-24-38(25-21-32(35)37-23-13-8-6-4-2)26-30(33)29-18-16-28(17-19-29)27-14-10-9-11-15-27/h16-19,27H,3-15,20-26H2,1-2H3/q+1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium?
[2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium has a molecular weight of 547.82 g/mol, XLogP of 7.56, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium is sourced from PubChem (CID 59611893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).