(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol

C7H11NS2 — CID 144581895

IUPAC(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol
SMILESCC1=CN=CC(C)(CS)S1
InChIInChI=1S/C7H11NS2/c1-6-3-8-4-7(2,5-9)10-6/h3-4,9H,5H2,1-2H3
InChIKeyGTJADLFRUJWNNL-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.35
Rot. Bonds1

About (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol

(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol (PubChem CID 144581895) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol.

Molecular Properties

Compound Name(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol
PubChem CID144581895
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol
SMILESCC1=CN=CC(C)(CS)S1
InChIInChI=1S/C7H11NS2/c1-6-3-8-4-7(2,5-9)10-6/h3-4,9H,5H2,1-2H3
InChIKeyGTJADLFRUJWNNL-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,6-Trimethyl-1,4-thiazine
CID 123348530
6-methyl-2H-1,4-thiazine
CID 130413107
N-[(Z)-2-ethylsulfanylprop-1-enyl]ethanimine
CID 154471478

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol?
The IUPAC name of (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol (CID 144581895) is (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol.
What is the SMILES notation for (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol?
The canonical SMILES for (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol is CC1=CN=CC(C)(CS)S1.
What is the InChIKey of (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol?
The InChIKey is GTJADLFRUJWNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-6-3-8-4-7(2,5-9)10-6/h3-4,9H,5H2,1-2H3.
What are the key properties of (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol?
(2,6-dimethyl-1,4-thiazin-2-yl)methanethiol has a molecular weight of 173.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,4-thiazin-2-yl)methanethiol is sourced from PubChem (CID 144581895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).