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

C15H20FNO3S — CID 43751251

IUPAC3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
SMILESO=S1(=O)CCC(NC2CCCC(O)C2)c2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c16-10-4-5-15-13(8-10)14(6-7-21(15,19)20)17-11-2-1-3-12(18)9-11/h4-5,8,11-12,14,17-18H,1-3,6-7,9H2
InChIKeyPZFODQOGVDIKOG-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.94
Rot. Bonds2

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

3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol (PubChem CID 43751251) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
PubChem CID43751251
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
SMILESO=S1(=O)CCC(NC2CCCC(O)C2)c2cc(F)ccc21
InChIInChI=1S/C15H20FNO3S/c16-10-4-5-15-13(8-10)14(6-7-21(15,19)20)17-11-2-1-3-12(18)9-11/h4-5,8,11-12,14,17-18H,1-3,6-7,9H2
InChIKeyPZFODQOGVDIKOG-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol with MolForge

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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]cyclohexan-1-ol?
The IUPAC name of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol (CID 43751251) is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol is O=S1(=O)CCC(NC2CCCC(O)C2)c2cc(F)ccc21.
What is the InChIKey of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol?
The InChIKey is PZFODQOGVDIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-10-4-5-15-13(8-10)14(6-7-21(15,19)20)17-11-2-1-3-12(18)9-11/h4-5,8,11-12,14,17-18H,1-3,6-7,9H2.
What are the key properties of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol?
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol has a molecular weight of 313.39 g/mol, XLogP of 1.94, 2 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]cyclohexan-1-ol is sourced from PubChem (CID 43751251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).