2-ethylsulfanyl-2-methoxybutanal

C7H14O2S — CID 12935817

IUPAC2-ethylsulfanyl-2-methoxybutanal
SMILESCCSC(C=O)(CC)OC
InChIInChI=1S/C7H14O2S/c1-4-7(6-8,9-3)10-5-2/h6H,4-5H2,1-3H3
InChIKeyVLALUDIKQQWAQV-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds5

About 2-ethylsulfanyl-2-methoxybutanal

2-ethylsulfanyl-2-methoxybutanal (PubChem CID 12935817) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methoxybutanal.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methoxybutanal
PubChem CID12935817
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-ethylsulfanyl-2-methoxybutanal
SMILESCCSC(C=O)(CC)OC
InChIInChI=1S/C7H14O2S/c1-4-7(6-8,9-3)10-5-2/h6H,4-5H2,1-3H3
InChIKeyVLALUDIKQQWAQV-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methoxybutanal?
The IUPAC name of 2-ethylsulfanyl-2-methoxybutanal (CID 12935817) is 2-ethylsulfanyl-2-methoxybutanal.
What is the SMILES notation for 2-ethylsulfanyl-2-methoxybutanal?
The canonical SMILES for 2-ethylsulfanyl-2-methoxybutanal is CCSC(C=O)(CC)OC.
What is the InChIKey of 2-ethylsulfanyl-2-methoxybutanal?
The InChIKey is VLALUDIKQQWAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-7(6-8,9-3)10-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-2-methoxybutanal?
2-ethylsulfanyl-2-methoxybutanal has a molecular weight of 162.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methoxybutanal is sourced from PubChem (CID 12935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).