carboxymethyl-methyl-phenylsulfanium

C9H11O2S+ — CID 11974915

IUPACcarboxymethyl-methyl-phenylsulfanium
SMILESC[S+](CC(=O)O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-12(7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3/p+1
InChIKeyDQBQCXHEXZSYEW-UHFFFAOYSA-O
MW183.25 g/mol
LogP1.38
Rot. Bonds3

About carboxymethyl-methyl-phenylsulfanium

carboxymethyl-methyl-phenylsulfanium (PubChem CID 11974915) has the molecular formula C9H11O2S+ and a molecular weight of 183.25 g/mol. Its IUPAC name is carboxymethyl-methyl-phenylsulfanium.

Molecular Properties

Compound Namecarboxymethyl-methyl-phenylsulfanium
PubChem CID11974915
Molecular FormulaC9H11O2S+
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Namecarboxymethyl-methyl-phenylsulfanium
SMILESC[S+](CC(=O)O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-12(7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3/p+1
InChIKeyDQBQCXHEXZSYEW-UHFFFAOYSA-O
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl-methyl-phenylsulfanium
CID 58426242
[methyl(phenyl)sulfonio]formate
CID 58689606
(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
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CID 172781001
CID 172781001
CID 172781038
CID 172781038
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
benzene;2-hydroxyacetic acid
CID 67764636
methanol;propanoic acid;toluene
CID 70424209
benzene-1,2-diol;ethanol;propanoic acid
CID 174978263
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
benzene-1,2-diamine;propanoic acid
CID 158630762

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-methyl-phenylsulfanium?
The IUPAC name of carboxymethyl-methyl-phenylsulfanium (CID 11974915) is carboxymethyl-methyl-phenylsulfanium.
What is the SMILES notation for carboxymethyl-methyl-phenylsulfanium?
The canonical SMILES for carboxymethyl-methyl-phenylsulfanium is C[S+](CC(=O)O)c1ccccc1.
What is the InChIKey of carboxymethyl-methyl-phenylsulfanium?
The InChIKey is DQBQCXHEXZSYEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10O2S/c1-12(7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3/p+1.
What are the key properties of carboxymethyl-methyl-phenylsulfanium?
carboxymethyl-methyl-phenylsulfanium has a molecular weight of 183.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-methyl-phenylsulfanium is sourced from PubChem (CID 11974915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).