4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

C14H22F2S — CID 118136331

IUPAC4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C3CCC(C)C(F)C3SC2C1F
InChIInChI=1S/C14H22F2S/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15/h7-14H,3-6H2,1-2H3
InChIKeyVFFOQQCAQZPJFQ-UHFFFAOYSA-N
MW260.39 g/mol
LogP4.24
Rot. Bonds

About 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 118136331) has the molecular formula C14H22F2S and a molecular weight of 260.39 g/mol. Its IUPAC name is 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID118136331
Molecular FormulaC14H22F2S
Molecular Weight260.39 g/mol
Exact Mass260.14
IUPAC Name4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2C3CCC(C)C(F)C3SC2C1F
InChIInChI=1S/C14H22F2S/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15/h7-14H,3-6H2,1-2H3
InChIKeyVFFOQQCAQZPJFQ-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 118136331) is 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CC1CCC2C3CCC(C)C(F)C3SC2C1F.
What is the InChIKey of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is VFFOQQCAQZPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2S/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15/h7-14H,3-6H2,1-2H3.
What are the key properties of 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 260.39 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3,7-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 118136331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).