[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol

C12H15F2NO3S — CID 106534500

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol
SMILESNCC1(C(O)c2cc(F)cc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-3-8(4-10(14)5-9)11(16)12(6-15)1-2-19(17,18)7-12/h3-5,11,16H,1-2,6-7,15H2
InChIKeyAURASINOUCFUTI-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.76
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol (PubChem CID 106534500) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol
PubChem CID106534500
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol
SMILESNCC1(C(O)c2cc(F)cc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-3-8(4-10(14)5-9)11(16)12(6-15)1-2-19(17,18)7-12/h3-5,11,16H,1-2,6-7,15H2
InChIKeyAURASINOUCFUTI-UHFFFAOYSA-N
XLogP0.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol (CID 106534500) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol is NCC1(C(O)c2cc(F)cc(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol?
The InChIKey is AURASINOUCFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-9-3-8(4-10(14)5-9)11(16)12(6-15)1-2-19(17,18)7-12/h3-5,11,16H,1-2,6-7,15H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol has a molecular weight of 291.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol is sourced from PubChem (CID 106534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).