3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran

C14H17BrOS — CID 13171793

IUPAC3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran
SMILESCC1(C)OC(C)(C)C(Sc2ccccc2)=C1Br
InChIInChI=1S/C14H17BrOS/c1-13(2)11(15)12(14(3,4)16-13)17-10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyMSADMULHAFUVGB-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.97
Rot. Bonds2

About 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran

3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran (PubChem CID 13171793) has the molecular formula C14H17BrOS and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran.

Molecular Properties

Compound Name3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran
PubChem CID13171793
Molecular FormulaC14H17BrOS
Molecular Weight313.26 g/mol
Exact Mass312.02
IUPAC Name3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran
SMILESCC1(C)OC(C)(C)C(Sc2ccccc2)=C1Br
InChIInChI=1S/C14H17BrOS/c1-13(2)11(15)12(14(3,4)16-13)17-10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyMSADMULHAFUVGB-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

carbon monoxide;[(Z)-1,4-diethoxy-4-methyl-3-phenylsulfanylpent-2-enylidene]chromium
CID 135077081
2,2,5,5-Tetramethyl-3-phenylsulfanylfuran
CID 13171787
2,2,5,5-Tetramethyl-3,4-bis(phenylsulfanyl)furan
CID 13171794
Chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury
CID 13171795
(E)-4-(benzenesulfinyl)-3-bromo-2-methyloct-3-en-2-ol
CID 134935513
1-Tert.butyloxy-4-(phenylthio)but-2-ene
CID 5365117
[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene
CID 134267806
3-(Benzenesulfinyl)-4-bromo-5,5-dimethylfuran-2-one
CID 11438433
2-[(2-Methylpropan-2-yl)oxy]but-3-enylsulfanylbenzene
CID 12939270
6,6-Dimethyl-4-phenylsulfanyl-2,3-dihydropyran
CID 13171798
6-Methoxy-2-methyl-6-phenylsulfanylcyclohexa-1,3-diene
CID 73949146
(3-Methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene
CID 102180398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran?
The IUPAC name of 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran (CID 13171793) is 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran.
What is the SMILES notation for 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran?
The canonical SMILES for 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran is CC1(C)OC(C)(C)C(Sc2ccccc2)=C1Br.
What is the InChIKey of 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran?
The InChIKey is MSADMULHAFUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrOS/c1-13(2)11(15)12(14(3,4)16-13)17-10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran?
3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran has a molecular weight of 313.26 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2,5,5-tetramethyl-4-phenylsulfanylfuran is sourced from PubChem (CID 13171793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).