3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol

C13H17FO2S — CID 66363559

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H17FO2S/c1-9(4-5-15)17-8-12-7-10-6-11(14)2-3-13(10)16-12/h2-3,6,9,12,15H,4-5,7-8H2,1H3
InChIKeyPDQSXNMCWWSNSI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.63
Rot. Bonds5

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol (PubChem CID 66363559) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol
PubChem CID66363559
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H17FO2S/c1-9(4-5-15)17-8-12-7-10-6-11(14)2-3-13(10)16-12/h2-3,6,9,12,15H,4-5,7-8H2,1H3
InChIKeyPDQSXNMCWWSNSI-UHFFFAOYSA-N
XLogP2.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol (CID 66363559) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol is CC(CCO)SCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol?
The InChIKey is PDQSXNMCWWSNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9(4-5-15)17-8-12-7-10-6-11(14)2-3-13(10)16-12/h2-3,6,9,12,15H,4-5,7-8H2,1H3.
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol has a molecular weight of 256.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66363559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).