[dideuterio(phenylsulfanyl)(113C)methyl] acetate

C9H10O2S — CID 11217659

IUPAC[dideuterio(phenylsulfanyl)(113C)methyl] acetate
SMILES[2H][13C]([2H])(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C9H10O2S/c1-8(10)11-7-12-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7+1D2
InChIKeyGCLJHUQVKNRKHY-PCXFDFCJSA-N
MW185.25 g/mol
LogP2.30
Rot. Bonds3

About [dideuterio(phenylsulfanyl)(113C)methyl] acetate

[dideuterio(phenylsulfanyl)(113C)methyl] acetate (PubChem CID 11217659) has the molecular formula C9H10O2S and a molecular weight of 185.25 g/mol. Its IUPAC name is [dideuterio(phenylsulfanyl)(113C)methyl] acetate.

Molecular Properties

Compound Name[dideuterio(phenylsulfanyl)(113C)methyl] acetate
PubChem CID11217659
Molecular FormulaC9H10O2S
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name[dideuterio(phenylsulfanyl)(113C)methyl] acetate
SMILES[2H][13C]([2H])(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C9H10O2S/c1-8(10)11-7-12-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7+1D2
InChIKeyGCLJHUQVKNRKHY-PCXFDFCJSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[dideuterio(phenyl)methyl] acetate
CID 10796927
2-phenylsulfanylpropyl acetate
CID 15563434
ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
CID 159708212
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
3-phenylsulfanylprop-2-enyl acetate
CID 85397386
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
5-phenylsulfanylpent-3-en-2-one
CID 57042164
benzyl acetate
CID 8785
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
CID 3091140
acetic acid;guanidine;phenyl thiohypofluorite
CID 174475552
[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
CID 56987962

Frequently Asked Questions

What is the IUPAC name of [dideuterio(phenylsulfanyl)(113C)methyl] acetate?
The IUPAC name of [dideuterio(phenylsulfanyl)(113C)methyl] acetate (CID 11217659) is [dideuterio(phenylsulfanyl)(113C)methyl] acetate.
What is the SMILES notation for [dideuterio(phenylsulfanyl)(113C)methyl] acetate?
The canonical SMILES for [dideuterio(phenylsulfanyl)(113C)methyl] acetate is [2H][13C]([2H])(OC(C)=O)Sc1ccccc1.
What is the InChIKey of [dideuterio(phenylsulfanyl)(113C)methyl] acetate?
The InChIKey is GCLJHUQVKNRKHY-PCXFDFCJSA-N. The full InChI is InChI=1S/C9H10O2S/c1-8(10)11-7-12-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7+1D2.
What are the key properties of [dideuterio(phenylsulfanyl)(113C)methyl] acetate?
[dideuterio(phenylsulfanyl)(113C)methyl] acetate has a molecular weight of 185.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio(phenylsulfanyl)(113C)methyl] acetate is sourced from PubChem (CID 11217659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).