2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde

C11H14O2S — CID 12935813

IUPAC2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde
SMILESCCSC(C=O)(OC)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-14-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNPLCGJARRXARED-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.44
Rot. Bonds5

About 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde

2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde (PubChem CID 12935813) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde
PubChem CID12935813
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde
SMILESCCSC(C=O)(OC)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-14-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNPLCGJARRXARED-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Methoxymethoxy)-2-phenylacetaldehyde
CID 13662207
Methyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 312236
Methyl 3-(2-hydroxy-2-phenylacetyl)sulfanylpropanoate
CID 315101
S-butyl 2-hydroxy-2-phenylethanethioate
CID 315102
1-Methoxy-1-phenylpropan-2-one
CID 4562648
(2R)-2-methoxy-2-phenylacetaldehyde
CID 11506481
2-Methoxy-2-phenylethanal
CID 11643951
2,2-Dimethoxy-2-phenylacetaldehyde
CID 12567622
(1R)-1-phenylmethoxy-1-(trifluoromethylsulfanyl)undecan-2-one
CID 162415239
2-Ethoxy-2-phenylethanal
CID 10877461
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
2-(Phenylmethoxy)hexanal
CID 11041921

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde?
The IUPAC name of 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde (CID 12935813) is 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde.
What is the SMILES notation for 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde?
The canonical SMILES for 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde is CCSC(C=O)(OC)c1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde?
The InChIKey is NPLCGJARRXARED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-14-11(9-12,13-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde?
2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde has a molecular weight of 210.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methoxy-2-phenylacetaldehyde is sourced from PubChem (CID 12935813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).