1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene

C11H9F7S — CID 12040597

IUPAC1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
SMILESCSc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C11H9F7S/c1-6-5-7(19-2)3-4-8(6)9(12,10(13,14)15)11(16,17)18/h3-5H,1-2H3
InChIKeyDFDHHWDTFWWINM-UHFFFAOYSA-N
MW306.25 g/mol
LogP5.01
Rot. Bonds2

About 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene

1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene (PubChem CID 12040597) has the molecular formula C11H9F7S and a molecular weight of 306.25 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
PubChem CID12040597
Molecular FormulaC11H9F7S
Molecular Weight306.25 g/mol
Exact Mass306.03
IUPAC Name1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene
SMILESCSc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C11H9F7S/c1-6-5-7(19-2)3-4-8(6)9(12,10(13,14)15)11(16,17)18/h3-5H,1-2H3
InChIKeyDFDHHWDTFWWINM-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene?
The IUPAC name of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene (CID 12040597) is 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene is CSc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene?
The InChIKey is DFDHHWDTFWWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7S/c1-6-5-7(19-2)3-4-8(6)9(12,10(13,14)15)11(16,17)18/h3-5H,1-2H3.
What are the key properties of 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene?
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene has a molecular weight of 306.25 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-4-methylsulfanylbenzene is sourced from PubChem (CID 12040597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).