[cyano(phenyl)methoxy]methanedithioic acid

C9H7NOS2 — CID 87730336

IUPAC[cyano(phenyl)methoxy]methanedithioic acid
SMILESN#CC(OC(=S)S)c1ccccc1
InChIInChI=1S/C9H7NOS2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13)
InChIKeyVQDLGQOBMDKLJU-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.48
Rot. Bonds2

About [cyano(phenyl)methoxy]methanedithioic acid

[cyano(phenyl)methoxy]methanedithioic acid (PubChem CID 87730336) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is [cyano(phenyl)methoxy]methanedithioic acid.

Molecular Properties

Compound Name[cyano(phenyl)methoxy]methanedithioic acid
PubChem CID87730336
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name[cyano(phenyl)methoxy]methanedithioic acid
SMILESN#CC(OC(=S)S)c1ccccc1
InChIInChI=1S/C9H7NOS2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13)
InChIKeyVQDLGQOBMDKLJU-UHFFFAOYSA-N
XLogP2.48
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90903060
2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
CID 70080911
[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
CID 102182407
2-phenyl-2-trimethylsilylperoxyacetonitrile
CID 87211766
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
2-cyclohexyloxy-2-phenylacetonitrile
CID 101349721
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
[cyano(phenyl)methoxy] methanesulfonate
CID 87211740
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methoxy]methanedithioic acid?
The IUPAC name of [cyano(phenyl)methoxy]methanedithioic acid (CID 87730336) is [cyano(phenyl)methoxy]methanedithioic acid.
What is the SMILES notation for [cyano(phenyl)methoxy]methanedithioic acid?
The canonical SMILES for [cyano(phenyl)methoxy]methanedithioic acid is N#CC(OC(=S)S)c1ccccc1.
What is the InChIKey of [cyano(phenyl)methoxy]methanedithioic acid?
The InChIKey is VQDLGQOBMDKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS2/c10-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-5,8H,(H,12,13).
What are the key properties of [cyano(phenyl)methoxy]methanedithioic acid?
[cyano(phenyl)methoxy]methanedithioic acid has a molecular weight of 209.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methoxy]methanedithioic acid is sourced from PubChem (CID 87730336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).