3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde

C11H13FOS — CID 87497568

IUPAC3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde
SMILESCC(C)CSc1cc(F)cc(C=O)c1
InChIInChI=1S/C11H13FOS/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-6,8H,7H2,1-2H3
InChIKeyRGTSLGDLRHNGNV-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.39
Rot. Bonds4

About 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde

3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde (PubChem CID 87497568) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde
PubChem CID87497568
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde
SMILESCC(C)CSc1cc(F)cc(C=O)c1
InChIInChI=1S/C11H13FOS/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-6,8H,7H2,1-2H3
InChIKeyRGTSLGDLRHNGNV-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.39
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-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde (CID 87497568) is 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde is CC(C)CSc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde?
The InChIKey is RGTSLGDLRHNGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-8(2)7-14-11-4-9(6-13)3-10(12)5-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde?
3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde has a molecular weight of 212.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-methylpropylsulfanyl)benzaldehyde is sourced from PubChem (CID 87497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).