4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran

C12H13FOS — CID 117170459

IUPAC4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
SMILESCC(C)SCc1coc2cccc(F)c12
InChIInChI=1S/C12H13FOS/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(9)11/h3-6,8H,7H2,1-2H3
InChIKeyZBPMTVYOHPHLHR-UHFFFAOYSA-N
MW224.30 g/mol
LogP4.21
Rot. Bonds3

About 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran

4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran (PubChem CID 117170459) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran.

Molecular Properties

Compound Name4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
PubChem CID117170459
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
SMILESCC(C)SCc1coc2cccc(F)c12
InChIInChI=1S/C12H13FOS/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(9)11/h3-6,8H,7H2,1-2H3
InChIKeyZBPMTVYOHPHLHR-UHFFFAOYSA-N
XLogP4.21
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-1-benzofuran-3-yl)-N-methylpropan-2-amine
CID 117194797
1-(4-fluoro-1-benzofuran-3-yl)-N,N-dimethylmethanamine
CID 117170265
3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117119182
4-fluoro-3-[(4-fluorophenoxy)methyl]-1-benzofuran
CID 117170411
(4-fluoro-1-benzofuran-3-yl)methyl formate
CID 91150142
5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117174348
6-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117185548
2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117119169
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
CID 117170514
1-(4-chloro-1-benzofuran-3-yl)propan-2-amine
CID 117119159
1-(4-bromo-1-benzofuran-3-yl)-N-methylpropan-2-amine
CID 117194801
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The IUPAC name of 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran (CID 117170459) is 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran.
What is the SMILES notation for 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The canonical SMILES for 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran is CC(C)SCc1coc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The InChIKey is ZBPMTVYOHPHLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-8(2)15-7-9-6-14-11-5-3-4-10(13)12(9)11/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran has a molecular weight of 224.30 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran is sourced from PubChem (CID 117170459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).