[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C15H17NO4S — CID 102885692

IUPAC[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H17NO4S/c1-12-11-21(19,20)10-8-16(12)15(18)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,17H,8-11H2,1H3
InChIKeyPXNUDLNDFOCHQE-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.29
Rot. Bonds1

About [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102885692) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102885692
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H17NO4S/c1-12-11-21(19,20)10-8-16(12)15(18)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,17H,8-11H2,1H3
InChIKeyPXNUDLNDFOCHQE-UHFFFAOYSA-N
XLogP0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885713
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 107523332
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883272
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-[4-(propylamino)phenyl]methanone
CID 102886340
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 81208500
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885722

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102885692) is [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is PXNUDLNDFOCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-12-11-21(19,20)10-8-16(12)15(18)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,17H,8-11H2,1H3.
What are the key properties of [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 307.37 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102885692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).