bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium

C12H17O4S+ — CID 139752727

IUPACbis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16O4S/c13-5-7-17(8-6-14)9-12(16)10-1-3-11(15)4-2-10/h1-4,13-14H,5-9H2/p+1
InChIKeyRRLNUYHCPQCNLN-UHFFFAOYSA-O
MW257.33 g/mol
LogP0.18
Rot. Bonds7

About bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium

bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium (PubChem CID 139752727) has the molecular formula C12H17O4S+ and a molecular weight of 257.33 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
PubChem CID139752727
Molecular FormulaC12H17O4S+
Molecular Weight257.33 g/mol
Exact Mass257.08
IUPAC Namebis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16O4S/c13-5-7-17(8-6-14)9-12(16)10-1-3-11(15)4-2-10/h1-4,13-14H,5-9H2/p+1
InChIKeyRRLNUYHCPQCNLN-UHFFFAOYSA-O
XLogP0.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium
CID 139752558
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
CID 139752596
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
CID 139752879
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
CID 139752693
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752883
dibutyl(phenacyl)sulfanium bromide
CID 10545452
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128094
4-(4-hydroxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 19884804
3-hydroxy-1-[4-(3-hydroxypropanoyl)phenyl]propan-1-one
CID 168820225

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium?
The IUPAC name of bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium (CID 139752727) is bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium is O=C(C[S+](CCO)CCO)c1ccc(O)cc1.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium?
The InChIKey is RRLNUYHCPQCNLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16O4S/c13-5-7-17(8-6-14)9-12(16)10-1-3-11(15)4-2-10/h1-4,13-14H,5-9H2/p+1.
What are the key properties of bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium?
bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium has a molecular weight of 257.33 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium is sourced from PubChem (CID 139752727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).