2-(propan-2-ylsulfanylmethoxy)benzaldehyde

C11H14O2S — CID 174757080

IUPAC2-(propan-2-ylsulfanylmethoxy)benzaldehyde
SMILESCC(C)SCOc1ccccc1C=O
InChIInChI=1S/C11H14O2S/c1-9(2)14-8-13-11-6-4-3-5-10(11)7-12/h3-7,9H,8H2,1-2H3
InChIKeyLBCUFAAWQOKMJZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.98
Rot. Bonds5

About 2-(propan-2-ylsulfanylmethoxy)benzaldehyde

2-(propan-2-ylsulfanylmethoxy)benzaldehyde (PubChem CID 174757080) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethoxy)benzaldehyde.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethoxy)benzaldehyde
PubChem CID174757080
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(propan-2-ylsulfanylmethoxy)benzaldehyde
SMILESCC(C)SCOc1ccccc1C=O
InChIInChI=1S/C11H14O2S/c1-9(2)14-8-13-11-6-4-3-5-10(11)7-12/h3-7,9H,8H2,1-2H3
InChIKeyLBCUFAAWQOKMJZ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-(propan-2-ylsulfanylmethoxy)benzaldehyde?
The IUPAC name of 2-(propan-2-ylsulfanylmethoxy)benzaldehyde (CID 174757080) is 2-(propan-2-ylsulfanylmethoxy)benzaldehyde.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethoxy)benzaldehyde?
The canonical SMILES for 2-(propan-2-ylsulfanylmethoxy)benzaldehyde is CC(C)SCOc1ccccc1C=O.
What is the InChIKey of 2-(propan-2-ylsulfanylmethoxy)benzaldehyde?
The InChIKey is LBCUFAAWQOKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(2)14-8-13-11-6-4-3-5-10(11)7-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(propan-2-ylsulfanylmethoxy)benzaldehyde?
2-(propan-2-ylsulfanylmethoxy)benzaldehyde has a molecular weight of 210.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethoxy)benzaldehyde is sourced from PubChem (CID 174757080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).