1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol

C14H18FNO3S — CID 116532515

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol
SMILESNCC1(C2(O)CCc3cc(F)ccc32)CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c15-11-1-2-12-10(7-11)3-4-14(12,17)13(8-16)5-6-20(18,19)9-13/h1-2,7,17H,3-6,8-9,16H2
InChIKeyIUBNMKAYKZBAAD-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.72
Rot. Bonds2

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol (PubChem CID 116532515) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol
PubChem CID116532515
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol
SMILESNCC1(C2(O)CCc3cc(F)ccc32)CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c15-11-1-2-12-10(7-11)3-4-14(12,17)13(8-16)5-6-20(18,19)9-13/h1-2,7,17H,3-6,8-9,16H2
InChIKeyIUBNMKAYKZBAAD-UHFFFAOYSA-N
XLogP0.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol (CID 116532515) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol is NCC1(C2(O)CCc3cc(F)ccc32)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol?
The InChIKey is IUBNMKAYKZBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c15-11-1-2-12-10(7-11)3-4-14(12,17)13(8-16)5-6-20(18,19)9-13/h1-2,7,17H,3-6,8-9,16H2.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol has a molecular weight of 299.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol is sourced from PubChem (CID 116532515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).