3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

C14H16FNO3S — CID 79704438

IUPAC3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESO=S1(=O)CCN(Cc2cc(F)cc(C#CCO)c2)CC1
InChIInChI=1S/C14H16FNO3S/c15-14-9-12(2-1-5-17)8-13(10-14)11-16-3-6-20(18,19)7-4-16/h8-10,17H,3-7,11H2
InChIKeyGXSKFYIXXKTFPQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.40
Rot. Bonds2

About 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79704438) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79704438
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESO=S1(=O)CCN(Cc2cc(F)cc(C#CCO)c2)CC1
InChIInChI=1S/C14H16FNO3S/c15-14-9-12(2-1-5-17)8-13(10-14)11-16-3-6-20(18,19)7-4-16/h8-10,17H,3-7,11H2
InChIKeyGXSKFYIXXKTFPQ-UHFFFAOYSA-N
XLogP0.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79704438) is 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is O=S1(=O)CCN(Cc2cc(F)cc(C#CCO)c2)CC1.
What is the InChIKey of 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is GXSKFYIXXKTFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-14-9-12(2-1-5-17)8-13(10-14)11-16-3-6-20(18,19)7-4-16/h8-10,17H,3-7,11H2.
What are the key properties of 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 297.35 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79704438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).