6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H20FNO3S — CID 61039385

IUPAC6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCC2CCCO2)c2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c16-11-3-4-15-13(10-11)14(6-9-21(15,18)19)17-7-5-12-2-1-8-20-12/h3-4,10,12,14,17H,1-2,5-9H2
InChIKeyJZAHRYHFZGBOCV-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.20
Rot. Bonds4

About 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61039385) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61039385
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCC2CCCO2)c2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c16-11-3-4-15-13(10-11)14(6-9-21(15,18)19)17-7-5-12-2-1-8-20-12/h3-4,10,12,14,17H,1-2,5-9H2
InChIKeyJZAHRYHFZGBOCV-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 61039385) is 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCCC2CCCO2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JZAHRYHFZGBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-11-3-4-15-13(10-11)14(6-9-21(15,18)19)17-7-5-12-2-1-8-20-12/h3-4,10,12,14,17H,1-2,5-9H2.
What are the key properties of 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 313.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61039385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).