2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide

C9H15NOS — CID 130651873

IUPAC2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide
SMILESC#CCN1CCS(=O)C(C)(C)C1
InChIInChI=1S/C9H15NOS/c1-4-5-10-6-7-12(11)9(2,3)8-10/h1H,5-8H2,2-3H3
InChIKeyZYEXHPWKCTXLHA-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.46
Rot. Bonds1

About 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide

2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide (PubChem CID 130651873) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide
PubChem CID130651873
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide
SMILESC#CCN1CCS(=O)C(C)(C)C1
InChIInChI=1S/C9H15NOS/c1-4-5-10-6-7-12(11)9(2,3)8-10/h1H,5-8H2,2-3H3
InChIKeyZYEXHPWKCTXLHA-UHFFFAOYSA-N
XLogP0.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.46
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 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide?
The IUPAC name of 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide (CID 130651873) is 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide is C#CCN1CCS(=O)C(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide?
The InChIKey is ZYEXHPWKCTXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-4-5-10-6-7-12(11)9(2,3)8-10/h1H,5-8H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide?
2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide has a molecular weight of 185.29 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-prop-2-ynyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 130651873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).