1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene

C12H16F2S — CID 116841447

IUPAC1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene
SMILESCCSc1ccc(C(F)(F)C(C)C)cc1
InChIInChI=1S/C12H16F2S/c1-4-15-11-7-5-10(6-8-11)12(13,14)9(2)3/h5-9H,4H2,1-3H3
InChIKeyXUSLGEDFWWNUCQ-UHFFFAOYSA-N
MW230.32 g/mol
LogP4.55
Rot. Bonds4

About 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene

1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene (PubChem CID 116841447) has the molecular formula C12H16F2S and a molecular weight of 230.32 g/mol. Its IUPAC name is 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene
PubChem CID116841447
Molecular FormulaC12H16F2S
Molecular Weight230.32 g/mol
Exact Mass230.09
IUPAC Name1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene
SMILESCCSc1ccc(C(F)(F)C(C)C)cc1
InChIInChI=1S/C12H16F2S/c1-4-15-11-7-5-10(6-8-11)12(13,14)9(2)3/h5-9H,4H2,1-3H3
InChIKeyXUSLGEDFWWNUCQ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene?
The IUPAC name of 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene (CID 116841447) is 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene?
The canonical SMILES for 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene is CCSc1ccc(C(F)(F)C(C)C)cc1.
What is the InChIKey of 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene?
The InChIKey is XUSLGEDFWWNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2S/c1-4-15-11-7-5-10(6-8-11)12(13,14)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene?
1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene has a molecular weight of 230.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene is sourced from PubChem (CID 116841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).