1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde

C8H9FOS — CID 174832689

IUPAC1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCSC1C=CC=CC1(F)C=O
InChIInChI=1S/C8H9FOS/c1-11-7-4-2-3-5-8(7,9)6-10/h2-7H,1H3
InChIKeyUZGHKSCQNKQQQO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.75
Rot. Bonds2

About 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde

1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 174832689) has the molecular formula C8H9FOS and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID174832689
Molecular FormulaC8H9FOS
Molecular Weight172.22 g/mol
Exact Mass172.04
IUPAC Name1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCSC1C=CC=CC1(F)C=O
InChIInChI=1S/C8H9FOS/c1-11-7-4-2-3-5-8(7,9)6-10/h2-7H,1H3
InChIKeyUZGHKSCQNKQQQO-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.75
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 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde (CID 174832689) is 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde is CSC1C=CC=CC1(F)C=O.
What is the InChIKey of 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is UZGHKSCQNKQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FOS/c1-11-7-4-2-3-5-8(7,9)6-10/h2-7H,1H3.
What are the key properties of 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde?
1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methylsulfanylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 174832689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).