3-fluoro-5-propylsulfanylbenzaldehyde

C10H11FOS — CID 86236782

IUPAC3-fluoro-5-propylsulfanylbenzaldehyde
SMILESCCCSc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H11FOS/c1-2-3-13-10-5-8(7-12)4-9(11)6-10/h4-7H,2-3H2,1H3
InChIKeyRRHMGMUIKLYMJW-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.14
Rot. Bonds4

About 3-fluoro-5-propylsulfanylbenzaldehyde

3-fluoro-5-propylsulfanylbenzaldehyde (PubChem CID 86236782) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-fluoro-5-propylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-propylsulfanylbenzaldehyde
PubChem CID86236782
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-fluoro-5-propylsulfanylbenzaldehyde
SMILESCCCSc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H11FOS/c1-2-3-13-10-5-8(7-12)4-9(11)6-10/h4-7H,2-3H2,1H3
InChIKeyRRHMGMUIKLYMJW-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-propylsulfanylbenzaldehyde?
The IUPAC name of 3-fluoro-5-propylsulfanylbenzaldehyde (CID 86236782) is 3-fluoro-5-propylsulfanylbenzaldehyde.
What is the SMILES notation for 3-fluoro-5-propylsulfanylbenzaldehyde?
The canonical SMILES for 3-fluoro-5-propylsulfanylbenzaldehyde is CCCSc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-propylsulfanylbenzaldehyde?
The InChIKey is RRHMGMUIKLYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-2-3-13-10-5-8(7-12)4-9(11)6-10/h4-7H,2-3H2,1H3.
What are the key properties of 3-fluoro-5-propylsulfanylbenzaldehyde?
3-fluoro-5-propylsulfanylbenzaldehyde has a molecular weight of 198.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propylsulfanylbenzaldehyde is sourced from PubChem (CID 86236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).