3-ethylsulfanylbenzaldehyde

C9H10OS — CID 13082728

IUPAC3-ethylsulfanylbenzaldehyde
SMILESCCSc1cccc(C=O)c1
InChIInChI=1S/C9H10OS/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
InChIKeyLDHDZAYFYCZTCL-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.61
Rot. Bonds3

About 3-ethylsulfanylbenzaldehyde

3-ethylsulfanylbenzaldehyde (PubChem CID 13082728) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 3-ethylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-ethylsulfanylbenzaldehyde
PubChem CID13082728
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name3-ethylsulfanylbenzaldehyde
SMILESCCSc1cccc(C=O)c1
InChIInChI=1S/C9H10OS/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
InChIKeyLDHDZAYFYCZTCL-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylbenzaldehyde?
The IUPAC name of 3-ethylsulfanylbenzaldehyde (CID 13082728) is 3-ethylsulfanylbenzaldehyde.
What is the SMILES notation for 3-ethylsulfanylbenzaldehyde?
The canonical SMILES for 3-ethylsulfanylbenzaldehyde is CCSc1cccc(C=O)c1.
What is the InChIKey of 3-ethylsulfanylbenzaldehyde?
The InChIKey is LDHDZAYFYCZTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3.
What are the key properties of 3-ethylsulfanylbenzaldehyde?
3-ethylsulfanylbenzaldehyde has a molecular weight of 166.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylbenzaldehyde is sourced from PubChem (CID 13082728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).