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

C15H18FNO3S — CID 79698102

IUPAC4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCN(Cc2cc(F)cc(C#CCCO)c2)CC1
InChIInChI=1S/C15H18FNO3S/c16-15-10-13(3-1-2-6-18)9-14(11-15)12-17-4-7-21(19,20)8-5-17/h9-11,18H,2,4-8,12H2
InChIKeyGWSSSIUJIRXVNZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.79
Rot. Bonds3

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

4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79698102) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79698102
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESO=S1(=O)CCN(Cc2cc(F)cc(C#CCCO)c2)CC1
InChIInChI=1S/C15H18FNO3S/c16-15-10-13(3-1-2-6-18)9-14(11-15)12-17-4-7-21(19,20)8-5-17/h9-11,18H,2,4-8,12H2
InChIKeyGWSSSIUJIRXVNZ-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.79
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 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79698102) is 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is O=S1(=O)CCN(Cc2cc(F)cc(C#CCCO)c2)CC1.
What is the InChIKey of 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is GWSSSIUJIRXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-15-10-13(3-1-2-6-18)9-14(11-15)12-17-4-7-21(19,20)8-5-17/h9-11,18H,2,4-8,12H2.
What are the key properties of 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 311.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79698102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).