2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole

C11H12N2O2S2 — CID 71374982

IUPAC2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
SMILESCC(C)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N2O2S2/c1-7(2)6-16-11-12-9-4-3-8(13(14)15)5-10(9)17-11/h3-5,7H,6H2,1-2H3
InChIKeyGFRJOQXLNASTRR-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.95
Rot. Bonds4

About 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole

2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole (PubChem CID 71374982) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
PubChem CID71374982
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
SMILESCC(C)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N2O2S2/c1-7(2)6-16-11-12-9-4-3-8(13(14)15)5-10(9)17-11/h3-5,7H,6H2,1-2H3
InChIKeyGFRJOQXLNASTRR-UHFFFAOYSA-N
XLogP3.95
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile
CID 2320875
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416707
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916364
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2108235

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole (CID 71374982) is 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole is CC(C)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole?
The InChIKey is GFRJOQXLNASTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-7(2)6-16-11-12-9-4-3-8(13(14)15)5-10(9)17-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole?
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole has a molecular weight of 268.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 71374982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).