2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide

C13H16ClNO2S — CID 18320639

IUPAC2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide
SMILESC=C(CCl)CN1C(C)(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H16ClNO2S/c1-10(8-14)9-15-13(2,3)11-6-4-5-7-12(11)18(15,16)17/h4-7H,1,8-9H2,2-3H3
InChIKeyYSCHNWFSEHUYIF-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.72
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide

2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide (PubChem CID 18320639) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide
PubChem CID18320639
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide
SMILESC=C(CCl)CN1C(C)(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H16ClNO2S/c1-10(8-14)9-15-13(2,3)11-6-4-5-7-12(11)18(15,16)17/h4-7H,1,8-9H2,2-3H3
InChIKeyYSCHNWFSEHUYIF-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3H-1,2-benzothiazole 1,1-dioxide
CID 13059142
2-Methyl-1'-propylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 118742984
2,3-Dimethyl-3-phenyl-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide
CID 268255
2-Methyl-3,3-diphenyl-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide
CID 268252
(S)-2-Methyl-3-m-tolyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide
CID 477038
(S)-3-(3-Chlorophenyl)-2-methyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide
CID 477039
(S)-2-Methyl-3-phenyl-2,3-dihydro-1,2-benzisothiazole, 1,1-dioxide
CID 481396
2-methyl-3-(m-tolyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 510578
3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
CID 510580
2-butyl-3H-1,2-benzothiazole 1-oxide
CID 60209070
(3R)-3-(3-chlorophenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
CID 481099
(S)-2-Methyl-3-o-tolyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide
CID 481101

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide (CID 18320639) is 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide is C=C(CCl)CN1C(C)(C)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YSCHNWFSEHUYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-10(8-14)9-15-13(2,3)11-6-4-5-7-12(11)18(15,16)17/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide?
2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 285.80 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-3,3-dimethyl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 18320639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).