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

C12H16ClNS — CID 141008713

IUPAC2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole
SMILESCC1(C)c2ccccc2SN1CCCCl
InChIInChI=1S/C12H16ClNS/c1-12(2)10-6-3-4-7-11(10)15-14(12)9-5-8-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyLWOCCULBQIBFJN-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.87
Rot. Bonds3

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

2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole (PubChem CID 141008713) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole
PubChem CID141008713
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole
SMILESCC1(C)c2ccccc2SN1CCCCl
InChIInChI=1S/C12H16ClNS/c1-12(2)10-6-3-4-7-11(10)15-14(12)9-5-8-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyLWOCCULBQIBFJN-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1,2-benzothiazol-2-amine
CID 166904749
1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
CID 66652531
10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol
CID 69187919
9-(3-chloropropyl)carbazole
CID 14737436
2-chloro-9,9-dimethylthioxanthene
CID 172804751
4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
CID 21150471
1,1,3,3-tetramethyl-2-(2-phenylethyl)isoindole
CID 69267798
2-nonyl-1,3,2-benzodithiazole
CID 10379010
1,1,3,3-tetramethyl-2H-isoindole
CID 641027
1-(3-chloropropyl)-4-methyl-5-phenylimidazole
CID 10059954
2-benzyl-1,1-dimethylisoquinoline
CID 21476494
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole?
The IUPAC name of 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole (CID 141008713) is 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole.
What is the SMILES notation for 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole?
The canonical SMILES for 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole is CC1(C)c2ccccc2SN1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole?
The InChIKey is LWOCCULBQIBFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-12(2)10-6-3-4-7-11(10)15-14(12)9-5-8-13/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole?
2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole has a molecular weight of 241.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole is sourced from PubChem (CID 141008713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).