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

C13H18FNO3S — CID 43440299

IUPAC2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
SMILESCCC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3
InChIKeyCPQQHPYJDDYDQN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds4

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

2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol (PubChem CID 43440299) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
PubChem CID43440299
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
SMILESCCC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3
InChIKeyCPQQHPYJDDYDQN-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The IUPAC name of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol (CID 43440299) is 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol is CCC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The InChIKey is CPQQHPYJDDYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3.
What are the key properties of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol is sourced from PubChem (CID 43440299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).