4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide

C10H17NOS — CID 131061365

IUPAC4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide
SMILESC#CCCN1CCS(=O)C(C)(C)C1
InChIInChI=1S/C10H17NOS/c1-4-5-6-11-7-8-13(12)10(2,3)9-11/h1H,5-9H2,2-3H3
InChIKeyHESQPYULUSSSLJ-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.85
Rot. Bonds2

About 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide

4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide (PubChem CID 131061365) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide
PubChem CID131061365
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide
SMILESC#CCCN1CCS(=O)C(C)(C)C1
InChIInChI=1S/C10H17NOS/c1-4-5-6-11-7-8-13(12)10(2,3)9-11/h1H,5-9H2,2-3H3
InChIKeyHESQPYULUSSSLJ-UHFFFAOYSA-N
XLogP0.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The IUPAC name of 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide (CID 131061365) is 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide is C#CCCN1CCS(=O)C(C)(C)C1.
What is the InChIKey of 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The InChIKey is HESQPYULUSSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-4-5-6-11-7-8-13(12)10(2,3)9-11/h1H,5-9H2,2-3H3.
What are the key properties of 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide has a molecular weight of 199.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-2,2-dimethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 131061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).