(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

C9H15NOS2 — CID 157369566

IUPAC(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1ncc(C(C)(C)C)s1
InChIInChI=1S/C9H15NOS2/c1-9(2,3)7-6-10-8(12-7)13(4,5)11/h6H,4H2,1-3,5H3
InChIKeyQYTPBPIHVOTEEI-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.15
Rot. Bonds1

About (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 157369566) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
PubChem CID157369566
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1ncc(C(C)(C)C)s1
InChIInChI=1S/C9H15NOS2/c1-9(2,3)7-6-10-8(12-7)13(4,5)11/h6H,4H2,1-3,5H3
InChIKeyQYTPBPIHVOTEEI-UHFFFAOYSA-N
XLogP2.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (CID 157369566) is (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1ncc(C(C)(C)C)s1.
What is the InChIKey of (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is QYTPBPIHVOTEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-9(2,3)7-6-10-8(12-7)13(4,5)11/h6H,4H2,1-3,5H3.
What are the key properties of (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
(5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 217.36 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-thiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 157369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).