1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene

C11H14F2S — CID 172516417

IUPAC1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(SC(F)[18F])cc1
InChIInChI=1S/C11H14F2S/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7,10H,1-3H3/i12-1
InChIKeyMTXKMWWIBYZYSG-DWSYCVKZSA-N
MW215.30 g/mol
LogP4.30
Rot. Bonds2

About 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene

1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene (PubChem CID 172516417) has the molecular formula C11H14F2S and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
PubChem CID172516417
Molecular FormulaC11H14F2S
Molecular Weight215.30 g/mol
Exact Mass215.08
IUPAC Name1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(SC(F)[18F])cc1
InChIInChI=1S/C11H14F2S/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7,10H,1-3H3/i12-1
InChIKeyMTXKMWWIBYZYSG-DWSYCVKZSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414271
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
1-(chloromethyl)-4-(difluoromethylsulfanyl)benzene
CID 14674272
4-[4-(difluoromethylsulfanyl)phenyl]phenol
CID 83128258
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
3-amino-3-(4-tert-butylphenyl)sulfanyl-2-methylpropan-1-ol
CID 70031872
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
CID 55092390

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene (CID 172516417) is 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene is CC(C)(C)c1ccc(SC(F)[18F])cc1.
What is the InChIKey of 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene?
The InChIKey is MTXKMWWIBYZYSG-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H14F2S/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7,10H,1-3H3/i12-1.
What are the key properties of 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene?
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene has a molecular weight of 215.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene is sourced from PubChem (CID 172516417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).