2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole

C8H10N6O2S2 — CID 18708045

IUPAC2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
SMILESCCCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C8H10N6O2S2/c1-2-3-4-13-11-7(10-12-13)18-8-9-5-6(17-8)14(15)16/h5H,2-4H2,1H3
InChIKeyWWMYENQSAJCYFA-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.99
Rot. Bonds6

About 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole

2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole (PubChem CID 18708045) has the molecular formula C8H10N6O2S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
PubChem CID18708045
Molecular FormulaC8H10N6O2S2
Molecular Weight286.34 g/mol
Exact Mass286.03
IUPAC Name2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
SMILESCCCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C8H10N6O2S2/c1-2-3-4-13-11-7(10-12-13)18-8-9-5-6(17-8)14(15)16/h5H,2-4H2,1H3
InChIKeyWWMYENQSAJCYFA-UHFFFAOYSA-N
XLogP1.99
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole?
The IUPAC name of 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole (CID 18708045) is 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole is CCCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1.
What is the InChIKey of 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole?
The InChIKey is WWMYENQSAJCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S2/c1-2-3-4-13-11-7(10-12-13)18-8-9-5-6(17-8)14(15)16/h5H,2-4H2,1H3.
What are the key properties of 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole?
2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole has a molecular weight of 286.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole is sourced from PubChem (CID 18708045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).