[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C13H15NO4S2 — CID 102885713

IUPAC[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H15NO4S2/c1-10-9-20(17,18)8-6-14(10)13(16)12-5-4-11(19-12)3-2-7-15/h4-5,10,15H,6-9H2,1H3
InChIKeyBFYJMBNGONMICU-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.35
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102885713) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102885713
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H15NO4S2/c1-10-9-20(17,18)8-6-14(10)13(16)12-5-4-11(19-12)3-2-7-15/h4-5,10,15H,6-9H2,1H3
InChIKeyBFYJMBNGONMICU-UHFFFAOYSA-N
XLogP0.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102885713) is [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccc(C#CCO)s1.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is BFYJMBNGONMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-10-9-20(17,18)8-6-14(10)13(16)12-5-4-11(19-12)3-2-7-15/h4-5,10,15H,6-9H2,1H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102885713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).