2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol

C11H19NS2 — CID 155403817

IUPAC2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol
SMILESCC(C)(C)C1=C(C(C)(C)S)NC=CS1
InChIInChI=1S/C11H19NS2/c1-10(2,3)9-8(11(4,5)13)12-6-7-14-9/h6-7,12-13H,1-5H3
InChIKeyPXCZKVGVZRNLBZ-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.76
Rot. Bonds1

About 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol

2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol (PubChem CID 155403817) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol
PubChem CID155403817
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol
SMILESCC(C)(C)C1=C(C(C)(C)S)NC=CS1
InChIInChI=1S/C11H19NS2/c1-10(2,3)9-8(11(4,5)13)12-6-7-14-9/h6-7,12-13H,1-5H3
InChIKeyPXCZKVGVZRNLBZ-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol?
The IUPAC name of 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol (CID 155403817) is 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol.
What is the SMILES notation for 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol?
The canonical SMILES for 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol is CC(C)(C)C1=C(C(C)(C)S)NC=CS1.
What is the InChIKey of 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol?
The InChIKey is PXCZKVGVZRNLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-10(2,3)9-8(11(4,5)13)12-6-7-14-9/h6-7,12-13H,1-5H3.
What are the key properties of 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol?
2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol has a molecular weight of 229.41 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4H-1,4-thiazin-3-yl)propane-2-thiol is sourced from PubChem (CID 155403817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).