S-(2-formyl-6-methoxyphenyl) ethanethioate

C10H10O3S — CID 91264360

IUPACS-(2-formyl-6-methoxyphenyl) ethanethioate
SMILESCOc1cccc(C=O)c1SC(C)=O
InChIInChI=1S/C10H10O3S/c1-7(12)14-10-8(6-11)4-3-5-9(10)13-2/h3-6H,1-2H3
InChIKeyQEGVFEOTYCWPCD-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.15
Rot. Bonds3

About S-(2-formyl-6-methoxyphenyl) ethanethioate

S-(2-formyl-6-methoxyphenyl) ethanethioate (PubChem CID 91264360) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is S-(2-formyl-6-methoxyphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2-formyl-6-methoxyphenyl) ethanethioate
PubChem CID91264360
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC NameS-(2-formyl-6-methoxyphenyl) ethanethioate
SMILESCOc1cccc(C=O)c1SC(C)=O
InChIInChI=1S/C10H10O3S/c1-7(12)14-10-8(6-11)4-3-5-9(10)13-2/h3-6H,1-2H3
InChIKeyQEGVFEOTYCWPCD-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
ethene;2-hydroxy-3-methoxybenzaldehyde
CID 175162627
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
methyl 2-formyl-6-methoxybenzoate
CID 12730360
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153
2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
CID 126587171
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-ethenyl-3-methoxybenzaldehyde
CID 10487197
3-methoxy-2-methylselanylbenzaldehyde
CID 140629309

Frequently Asked Questions

What is the IUPAC name of S-(2-formyl-6-methoxyphenyl) ethanethioate?
The IUPAC name of S-(2-formyl-6-methoxyphenyl) ethanethioate (CID 91264360) is S-(2-formyl-6-methoxyphenyl) ethanethioate.
What is the SMILES notation for S-(2-formyl-6-methoxyphenyl) ethanethioate?
The canonical SMILES for S-(2-formyl-6-methoxyphenyl) ethanethioate is COc1cccc(C=O)c1SC(C)=O.
What is the InChIKey of S-(2-formyl-6-methoxyphenyl) ethanethioate?
The InChIKey is QEGVFEOTYCWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-7(12)14-10-8(6-11)4-3-5-9(10)13-2/h3-6H,1-2H3.
What are the key properties of S-(2-formyl-6-methoxyphenyl) ethanethioate?
S-(2-formyl-6-methoxyphenyl) ethanethioate has a molecular weight of 210.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-formyl-6-methoxyphenyl) ethanethioate is sourced from PubChem (CID 91264360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).