4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide

C12H14F2O2S — CID 171501429

IUPAC4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide
SMILESCC(C)c1cccc2c1S(=O)(=O)CCC2(F)F
InChIInChI=1S/C12H14F2O2S/c1-8(2)9-4-3-5-10-11(9)17(15,16)7-6-12(10,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyJLSOIEMDWVFNKX-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.08
Rot. Bonds1

About 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide

4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide (PubChem CID 171501429) has the molecular formula C12H14F2O2S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide.

Molecular Properties

Compound Name4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide
PubChem CID171501429
Molecular FormulaC12H14F2O2S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide
SMILESCC(C)c1cccc2c1S(=O)(=O)CCC2(F)F
InChIInChI=1S/C12H14F2O2S/c1-8(2)9-4-3-5-10-11(9)17(15,16)7-6-12(10,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyJLSOIEMDWVFNKX-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide?
The IUPAC name of 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide (CID 171501429) is 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide.
What is the SMILES notation for 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide?
The canonical SMILES for 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide is CC(C)c1cccc2c1S(=O)(=O)CCC2(F)F.
What is the InChIKey of 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide?
The InChIKey is JLSOIEMDWVFNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-8(2)9-4-3-5-10-11(9)17(15,16)7-6-12(10,13)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide?
4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide has a molecular weight of 260.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-8-propan-2-yl-2,3-dihydrothiochromene 1,1-dioxide is sourced from PubChem (CID 171501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).