2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol

C15H19FO4S — CID 66362849

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C15H19FO4S/c16-13-1-2-15-11(5-13)6-14(20-15)7-12(8-17)10-3-4-21(18,19)9-10/h1-2,5,10,12,14,17H,3-4,6-9H2
InChIKeyFTCODWBHQHDFDK-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.56
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol

2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol (PubChem CID 66362849) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
PubChem CID66362849
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C15H19FO4S/c16-13-1-2-15-11(5-13)6-14(20-15)7-12(8-17)10-3-4-21(18,19)9-10/h1-2,5,10,12,14,17H,3-4,6-9H2
InChIKeyFTCODWBHQHDFDK-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol with MolForge

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Related Compounds

3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-phenylpropan-1-ol
CID 66360930
3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-(2-fluorophenyl)propan-1-ol
CID 79437375
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
2-(3-chlorophenyl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
CID 79431432
2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360498
3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 79711236
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentan-1-ol
CID 66360881
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950
2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 66362279
2-[cyclobutyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]ethanol
CID 102870121
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol (CID 66362849) is 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol is O=S1(=O)CCC(C(CO)CC2Cc3cc(F)ccc3O2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol?
The InChIKey is FTCODWBHQHDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c16-13-1-2-15-11(5-13)6-14(20-15)7-12(8-17)10-3-4-21(18,19)9-10/h1-2,5,10,12,14,17H,3-4,6-9H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol?
2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol has a molecular weight of 314.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol is sourced from PubChem (CID 66362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).