5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal

C14H17FOS — CID 89342967

IUPAC5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal
SMILESCC(C)=C(CCCC=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H17FOS/c1-11(2)14(5-3-4-10-16)17-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3
InChIKeyUEKUEFPKRYFPAK-UHFFFAOYSA-N
MW252.35 g/mol
LogP4.58
Rot. Bonds6

About 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal

5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal (PubChem CID 89342967) has the molecular formula C14H17FOS and a molecular weight of 252.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal
PubChem CID89342967
Molecular FormulaC14H17FOS
Molecular Weight252.35 g/mol
Exact Mass252.10
IUPAC Name5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal
SMILESCC(C)=C(CCCC=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H17FOS/c1-11(2)14(5-3-4-10-16)17-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3
InChIKeyUEKUEFPKRYFPAK-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal (CID 89342967) is 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal is CC(C)=C(CCCC=O)Sc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal?
The InChIKey is UEKUEFPKRYFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FOS/c1-11(2)14(5-3-4-10-16)17-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal?
5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal has a molecular weight of 252.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-6-methylhept-5-enal is sourced from PubChem (CID 89342967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).