3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol

C12H16FNO3S — CID 43382134

IUPAC3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
SMILESO=S1(=O)CCC(NCCCO)c2cc(F)ccc21
InChIInChI=1S/C12H16FNO3S/c13-9-2-3-12-10(8-9)11(14-5-1-6-15)4-7-18(12,16)17/h2-3,8,11,14-15H,1,4-7H2
InChIKeyBSVZUVLNPUWNQN-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.02
Rot. Bonds4

About 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol

3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol (PubChem CID 43382134) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
PubChem CID43382134
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
SMILESO=S1(=O)CCC(NCCCO)c2cc(F)ccc21
InChIInChI=1S/C12H16FNO3S/c13-9-2-3-12-10(8-9)11(14-5-1-6-15)4-7-18(12,16)17/h2-3,8,11,14-15H,1,4-7H2
InChIKeyBSVZUVLNPUWNQN-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol (CID 43382134) is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol is O=S1(=O)CCC(NCCCO)c2cc(F)ccc21.
What is the InChIKey of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The InChIKey is BSVZUVLNPUWNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-9-2-3-12-10(8-9)11(14-5-1-6-15)4-7-18(12,16)17/h2-3,8,11,14-15H,1,4-7H2.
What are the key properties of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol has a molecular weight of 273.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol is sourced from PubChem (CID 43382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).