4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene

C9H10F2S2 — CID 91169459

IUPAC4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene
SMILESCSc1cc2c(s1)CCCC2(F)F
InChIInChI=1S/C9H10F2S2/c1-12-8-5-6-7(13-8)3-2-4-9(6,10)11/h5H,2-4H2,1H3
InChIKeyZCBSCTGIETUHDC-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.90
Rot. Bonds1

About 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene

4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene (PubChem CID 91169459) has the molecular formula C9H10F2S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene.

Molecular Properties

Compound Name4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene
PubChem CID91169459
Molecular FormulaC9H10F2S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene
SMILESCSc1cc2c(s1)CCCC2(F)F
InChIInChI=1S/C9H10F2S2/c1-12-8-5-6-7(13-8)3-2-4-9(6,10)11/h5H,2-4H2,1H3
InChIKeyZCBSCTGIETUHDC-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene?
The IUPAC name of 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene (CID 91169459) is 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene.
What is the SMILES notation for 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene?
The canonical SMILES for 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene is CSc1cc2c(s1)CCCC2(F)F.
What is the InChIKey of 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene?
The InChIKey is ZCBSCTGIETUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2S2/c1-12-8-5-6-7(13-8)3-2-4-9(6,10)11/h5H,2-4H2,1H3.
What are the key properties of 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene?
4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene has a molecular weight of 220.31 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methylsulfanyl-6,7-dihydro-5H-1-benzothiophene is sourced from PubChem (CID 91169459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).