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

C18H28F4S — CID 173485524

IUPAC3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
SMILESCCCCCCCCCCCCSC1=CC(F)C(F)C(F)=C1F
InChIInChI=1S/C18H28F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-15-13-14(19)16(20)18(22)17(15)21/h13-14,16H,2-12H2,1H3
InChIKeyODRJKKPWTSOPIU-UHFFFAOYSA-N
MW352.48 g/mol
LogP7.36
Rot. Bonds12

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

3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 173485524) has the molecular formula C18H28F4S and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
PubChem CID173485524
Molecular FormulaC18H28F4S
Molecular Weight352.48 g/mol
Exact Mass352.18
IUPAC Name3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene
SMILESCCCCCCCCCCCCSC1=CC(F)C(F)C(F)=C1F
InChIInChI=1S/C18H28F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-15-13-14(19)16(20)18(22)17(15)21/h13-14,16H,2-12H2,1H3
InChIKeyODRJKKPWTSOPIU-UHFFFAOYSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 57.36
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-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene (CID 173485524) is 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene is CCCCCCCCCCCCSC1=CC(F)C(F)C(F)=C1F.
What is the InChIKey of 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is ODRJKKPWTSOPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-15-13-14(19)16(20)18(22)17(15)21/h13-14,16H,2-12H2,1H3.
What are the key properties of 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene?
3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 352.48 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-1,2,5,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 173485524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).