3-(2-methylsulfanyloxyethoxy)benzaldehyde

C10H12O3S — CID 143732279

IUPAC3-(2-methylsulfanyloxyethoxy)benzaldehyde
SMILESCSOCCOc1cccc(C=O)c1
InChIInChI=1S/C10H12O3S/c1-14-13-6-5-12-10-4-2-3-9(7-10)8-11/h2-4,7-8H,5-6H2,1H3
InChIKeyKDAXGZKSRVLFFQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.17
Rot. Bonds6

About 3-(2-methylsulfanyloxyethoxy)benzaldehyde

3-(2-methylsulfanyloxyethoxy)benzaldehyde (PubChem CID 143732279) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(2-methylsulfanyloxyethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(2-methylsulfanyloxyethoxy)benzaldehyde
PubChem CID143732279
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3-(2-methylsulfanyloxyethoxy)benzaldehyde
SMILESCSOCCOc1cccc(C=O)c1
InChIInChI=1S/C10H12O3S/c1-14-13-6-5-12-10-4-2-3-9(7-10)8-11/h2-4,7-8H,5-6H2,1H3
InChIKeyKDAXGZKSRVLFFQ-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-butoxybenzaldehyde;ethane
CID 91380350
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanyloxyethoxy)benzaldehyde?
The IUPAC name of 3-(2-methylsulfanyloxyethoxy)benzaldehyde (CID 143732279) is 3-(2-methylsulfanyloxyethoxy)benzaldehyde.
What is the SMILES notation for 3-(2-methylsulfanyloxyethoxy)benzaldehyde?
The canonical SMILES for 3-(2-methylsulfanyloxyethoxy)benzaldehyde is CSOCCOc1cccc(C=O)c1.
What is the InChIKey of 3-(2-methylsulfanyloxyethoxy)benzaldehyde?
The InChIKey is KDAXGZKSRVLFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-14-13-6-5-12-10-4-2-3-9(7-10)8-11/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 3-(2-methylsulfanyloxyethoxy)benzaldehyde?
3-(2-methylsulfanyloxyethoxy)benzaldehyde has a molecular weight of 212.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanyloxyethoxy)benzaldehyde is sourced from PubChem (CID 143732279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).