1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde

C12H14O2S — CID 105479608

IUPAC1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
SMILESCOc1ccc(SC)cc1C1(C=O)CC1
InChIInChI=1S/C12H14O2S/c1-14-11-4-3-9(15-2)7-10(11)12(8-13)5-6-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYGUKNPGSOVDNNT-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde

1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde (PubChem CID 105479608) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
PubChem CID105479608
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
SMILESCOc1ccc(SC)cc1C1(C=O)CC1
InChIInChI=1S/C12H14O2S/c1-14-11-4-3-9(15-2)7-10(11)12(8-13)5-6-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYGUKNPGSOVDNNT-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde (CID 105479608) is 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde is COc1ccc(SC)cc1C1(C=O)CC1.
What is the InChIKey of 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde?
The InChIKey is YGUKNPGSOVDNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-14-11-4-3-9(15-2)7-10(11)12(8-13)5-6-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde?
1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde has a molecular weight of 222.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 105479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).