3-fluoro-5-propan-2-ylsulfanylbenzaldehyde

C10H11FOS — CID 106533633

IUPAC3-fluoro-5-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H11FOS/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-7H,1-2H3
InChIKeyLQMBVKDTYFXECL-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.14
Rot. Bonds3

About 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde

3-fluoro-5-propan-2-ylsulfanylbenzaldehyde (PubChem CID 106533633) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-propan-2-ylsulfanylbenzaldehyde
PubChem CID106533633
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-fluoro-5-propan-2-ylsulfanylbenzaldehyde
SMILESCC(C)Sc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H11FOS/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-7H,1-2H3
InChIKeyLQMBVKDTYFXECL-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.14
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-propan-2-ylsulfanylbenzaldehyde?
The IUPAC name of 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde (CID 106533633) is 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde is CC(C)Sc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde?
The InChIKey is LQMBVKDTYFXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-7H,1-2H3.
What are the key properties of 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde?
3-fluoro-5-propan-2-ylsulfanylbenzaldehyde has a molecular weight of 198.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propan-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 106533633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).