6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole

C10H10N2O2S2 — CID 878064

IUPAC6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H10N2O2S2/c1-6(2)15-10-11-8-4-3-7(12(13)14)5-9(8)16-10/h3-6H,1-2H3
InChIKeyGNAGMYMLIJFNEN-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.70
Rot. Bonds3

About 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole (PubChem CID 878064) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
PubChem CID878064
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H10N2O2S2/c1-6(2)15-10-11-8-4-3-7(12(13)14)5-9(8)16-10/h3-6H,1-2H3
InChIKeyGNAGMYMLIJFNEN-UHFFFAOYSA-N
XLogP3.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.70
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

2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
[(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
methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 47026117
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
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-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7702374
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole (CID 878064) is 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole is CC(C)Sc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The InChIKey is GNAGMYMLIJFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-6(2)15-10-11-8-4-3-7(12(13)14)5-9(8)16-10/h3-6H,1-2H3.
What are the key properties of 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole?
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole has a molecular weight of 254.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 878064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).