2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide

C11H13ClN2O4S — CID 70237924

IUPAC2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCl
InChIInChI=1S/C11H13ClN2O4S/c1-11(2)9-4-3-8(14(15)16)7-10(9)19(17,18)13(11)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyPHXZTNABPCJOFZ-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.07
Rot. Bonds3

About 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide

2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide (PubChem CID 70237924) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide
PubChem CID70237924
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Name2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCl
InChIInChI=1S/C11H13ClN2O4S/c1-11(2)9-4-3-8(14(15)16)7-10(9)19(17,18)13(11)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyPHXZTNABPCJOFZ-UHFFFAOYSA-N
XLogP2.07
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole
CID 54508262
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 97180591
2-chloro-6-nitro-3H-indole
CID 125415200
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
2,3,3-trimethyl-6-nitroindole
CID 20553389
2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
CID 154173193
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
CID 90885107
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16639889

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide (CID 70237924) is 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide is CC1(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is PHXZTNABPCJOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-11(2)9-4-3-8(14(15)16)7-10(9)19(17,18)13(11)6-5-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide?
2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 304.76 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 70237924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).