2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole

C12H15ClN2O2S — CID 54508262

IUPAC2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2SN1CCCCl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2)10-5-4-9(15(16)17)8-11(10)18-14(12)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYHGKKVYECUDDMP-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.78
Rot. Bonds4

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

2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole (PubChem CID 54508262) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole
PubChem CID54508262
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2SN1CCCCl
InChIInChI=1S/C12H15ClN2O2S/c1-12(2)10-5-4-9(15(16)17)8-11(10)18-14(12)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYHGKKVYECUDDMP-UHFFFAOYSA-N
XLogP3.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.78
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 70237924
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
CID 90885107
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
CID 122177686
1-(3-chloropropyl)-2-(cyclopropylmethyl)-6-nitroindole
CID 143475903
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
1-(5-chloropentyl)-6-nitroindazole
CID 43348333
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
CID 10447369

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole?
The IUPAC name of 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole (CID 54508262) is 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole.
What is the SMILES notation for 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole?
The canonical SMILES for 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole is CC1(C)c2ccc([N+](=O)[O-])cc2SN1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole?
The InChIKey is YHGKKVYECUDDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-12(2)10-5-4-9(15(16)17)8-11(10)18-14(12)7-3-6-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole?
2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole has a molecular weight of 286.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole is sourced from PubChem (CID 54508262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).