3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde

C10H11ClO2S — CID 115897536

IUPAC3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
SMILESCSCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-14-5-4-13-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyQLEINYAEWLHRDX-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.89
Rot. Bonds5

About 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde

3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde (PubChem CID 115897536) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
PubChem CID115897536
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
SMILESCSCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-14-5-4-13-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyQLEINYAEWLHRDX-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
4-[2-(4-bromophenoxy)ethoxy]-3-chlorobenzaldehyde
CID 63529195
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde (CID 115897536) is 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde is CSCCOc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde?
The InChIKey is QLEINYAEWLHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-14-5-4-13-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde?
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde has a molecular weight of 230.72 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde is sourced from PubChem (CID 115897536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).