3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene

C10H12F4S — CID 173485521

IUPAC3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
SMILESCCCCSC1=CC(F)C(F)C(F)=C1F
InChIInChI=1S/C10H12F4S/c1-2-3-4-15-7-5-6(11)8(12)10(14)9(7)13/h5-6,8H,2-4H2,1H3
InChIKeyOCQQPXZJUQTKKT-UHFFFAOYSA-N
MW240.26 g/mol
LogP4.24
Rot. Bonds4

About 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene

3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 173485521) has the molecular formula C10H12F4S and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
PubChem CID173485521
Molecular FormulaC10H12F4S
Molecular Weight240.26 g/mol
Exact Mass240.06
IUPAC Name3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
SMILESCCCCSC1=CC(F)C(F)C(F)=C1F
InChIInChI=1S/C10H12F4S/c1-2-3-4-15-7-5-6(11)8(12)10(14)9(7)13/h5-6,8H,2-4H2,1H3
InChIKeyOCQQPXZJUQTKKT-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene (CID 173485521) is 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene is CCCCSC1=CC(F)C(F)C(F)=C1F.
What is the InChIKey of 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is OCQQPXZJUQTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4S/c1-2-3-4-15-7-5-6(11)8(12)10(14)9(7)13/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 240.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 173485521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).