(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium

C10H14O3S2 — CID 172731836

IUPAC(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium
SMILESCCc1ccc(C)c(C[S+]=S(=O)([O-])O)c1
InChIInChI=1S/C10H14O3S2/c1-3-9-5-4-8(2)10(6-9)7-14-15(11,12)13/h4-6H,3,7H2,1-2H3,(H-,11,12,13)
InChIKeyHXBJHNQKHBBVPS-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.94
Rot. Bonds3

About (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium

(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium (PubChem CID 172731836) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium.

Molecular Properties

Compound Name(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium
PubChem CID172731836
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium
SMILESCCc1ccc(C)c(C[S+]=S(=O)([O-])O)c1
InChIInChI=1S/C10H14O3S2/c1-3-9-5-4-8(2)10(6-9)7-14-15(11,12)13/h4-6H,3,7H2,1-2H3,(H-,11,12,13)
InChIKeyHXBJHNQKHBBVPS-UHFFFAOYSA-N
XLogP1.94
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
2,4-diethyl-6-methylbenzenesulfonic acid
CID 91576968
2,7-diethylnaphthalene-1-sulfonic acid
CID 101322406
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
(3,4-diethylphenyl)methanesulfonyl chloride
CID 117369333
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
N-ethyl-2-(3-ethyl-4-methylphenyl)ethanamine
CID 139471599
4-(5-ethyl-2-methylphenyl)butan-2-imine
CID 137467922
4-(2,4-diethylphenyl)sulfonylphenol
CID 71331194

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium?
The IUPAC name of (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium (CID 172731836) is (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium.
What is the SMILES notation for (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium?
The canonical SMILES for (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium is CCc1ccc(C)c(C[S+]=S(=O)([O-])O)c1.
What is the InChIKey of (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium?
The InChIKey is HXBJHNQKHBBVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-3-9-5-4-8(2)10(6-9)7-14-15(11,12)13/h4-6H,3,7H2,1-2H3,(H-,11,12,13).
What are the key properties of (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium?
(5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium has a molecular weight of 246.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methylphenyl)methyl-(hydroxy-oxido-oxo-λ6-sulfanylidene)sulfanium is sourced from PubChem (CID 172731836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).