3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane

C11H17FO2S — CID 142524524

IUPAC3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane
SMILESCC(C)C.CSc1ccc(F)c(O)c1O
InChIInChI=1S/C7H7FO2S.C4H10/c1-11-5-3-2-4(8)6(9)7(5)10;1-4(2)3/h2-3,9-10H,1H3;4H,1-3H3
InChIKeyWRWBXCPPCNWXPJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.62
Rot. Bonds1

About 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane

3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane (PubChem CID 142524524) has the molecular formula C11H17FO2S and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane.

Molecular Properties

Compound Name3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane
PubChem CID142524524
Molecular FormulaC11H17FO2S
Molecular Weight232.32 g/mol
Exact Mass232.09
IUPAC Name3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane
SMILESCC(C)C.CSc1ccc(F)c(O)c1O
InChIInChI=1S/C7H7FO2S.C4H10/c1-11-5-3-2-4(8)6(9)7(5)10;1-4(2)3/h2-3,9-10H,1H3;4H,1-3H3
InChIKeyWRWBXCPPCNWXPJ-UHFFFAOYSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-fluoro-3-methylsulfanylphenol
CID 118993315
3-fluoro-6-(2-hydroxypropyl)benzene-1,2-diol
CID 117280370
4-chloro-2-methylsulfanylphenol
CID 13199339
3,6-difluoro-2-methylphenol
CID 66721696
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
(5-chloro-2-methylsulfanylphenyl)methanediol
CID 90940010
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-(2,6-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336107
3-bromo-6-fluorobenzene-1,2-diol
CID 45093034
2-(1-hydroxyethyl)-6-methyl-3-methylsulfanylphenol
CID 117288033
2-[(1R)-1-aminoethyl]-6-methylsulfanylphenol
CID 55263820
2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)phenol
CID 164893361

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane?
The IUPAC name of 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane (CID 142524524) is 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane.
What is the SMILES notation for 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane?
The canonical SMILES for 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane is CC(C)C.CSc1ccc(F)c(O)c1O.
What is the InChIKey of 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane?
The InChIKey is WRWBXCPPCNWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2S.C4H10/c1-11-5-3-2-4(8)6(9)7(5)10;1-4(2)3/h2-3,9-10H,1H3;4H,1-3H3.
What are the key properties of 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane?
3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane has a molecular weight of 232.32 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methylsulfanylbenzene-1,2-diol;2-methylpropane is sourced from PubChem (CID 142524524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).