(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane

C9H16N2OS — CID 157369569

IUPAC(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)11-7-8(6-10-11)13(4,5)12/h6-7H,4H2,1-3,5H3
InChIKeyWRIVOOGQHSKYSE-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.34
Rot. Bonds1

About (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane

(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 157369569) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane
PubChem CID157369569
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)11-7-8(6-10-11)13(4,5)12/h6-7H,4H2,1-3,5H3
InChIKeyWRIVOOGQHSKYSE-UHFFFAOYSA-N
XLogP1.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.34
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 (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane (CID 157369569) is (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is WRIVOOGQHSKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-9(2,3)11-7-8(6-10-11)13(4,5)12/h6-7H,4H2,1-3,5H3.
What are the key properties of (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane?
(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 200.31 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 157369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).