methanol;2-phenyl-2-sulfanylacetaldehyde

C9H12O2S — CID 177056526

IUPACmethanol;2-phenyl-2-sulfanylacetaldehyde
SMILESCO.O=CC(S)c1ccccc1
InChIInChI=1S/C8H8OS.CH4O/c9-6-8(10)7-4-2-1-3-5-7;1-2/h1-6,8,10H;2H,1H3
InChIKeyHDIZVKDBFASIEX-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.46
Rot. Bonds2

About methanol;2-phenyl-2-sulfanylacetaldehyde

methanol;2-phenyl-2-sulfanylacetaldehyde (PubChem CID 177056526) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is methanol;2-phenyl-2-sulfanylacetaldehyde.

Molecular Properties

Compound Namemethanol;2-phenyl-2-sulfanylacetaldehyde
PubChem CID177056526
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Namemethanol;2-phenyl-2-sulfanylacetaldehyde
SMILESCO.O=CC(S)c1ccccc1
InChIInChI=1S/C8H8OS.CH4O/c9-6-8(10)7-4-2-1-3-5-7;1-2/h1-6,8,10H;2H,1H3
InChIKeyHDIZVKDBFASIEX-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
2-methyl-3-phenylbutanal
CID 3024886
2-(2-methylphenyl)-2-sulfanylacetaldehyde
CID 173459115
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
4-methyl-2-phenylpent-3-enal
CID 19361032
methanol;methoxymethane;N-(2-oxo-1-phenylethyl)formamide
CID 155715793
(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
trimethyl-(2-oxo-1-phenylethyl)azanium
CID 141410240
CID 142097895
CID 142097895
acetic acid;cumene
CID 172767405
(2R)-2-chloro-2-phenylacetaldehyde
CID 92982743
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454

Frequently Asked Questions

What is the IUPAC name of methanol;2-phenyl-2-sulfanylacetaldehyde?
The IUPAC name of methanol;2-phenyl-2-sulfanylacetaldehyde (CID 177056526) is methanol;2-phenyl-2-sulfanylacetaldehyde.
What is the SMILES notation for methanol;2-phenyl-2-sulfanylacetaldehyde?
The canonical SMILES for methanol;2-phenyl-2-sulfanylacetaldehyde is CO.O=CC(S)c1ccccc1.
What is the InChIKey of methanol;2-phenyl-2-sulfanylacetaldehyde?
The InChIKey is HDIZVKDBFASIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.CH4O/c9-6-8(10)7-4-2-1-3-5-7;1-2/h1-6,8,10H;2H,1H3.
What are the key properties of methanol;2-phenyl-2-sulfanylacetaldehyde?
methanol;2-phenyl-2-sulfanylacetaldehyde has a molecular weight of 184.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-phenyl-2-sulfanylacetaldehyde is sourced from PubChem (CID 177056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).