2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole

C16H19NO2S2 — CID 102367589

IUPAC2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole
SMILESCC#CCC(C)(C)CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H19NO2S2/c1-4-5-10-16(2,3)11-12-21(18,19)15-17-13-8-6-7-9-14(13)20-15/h6-9H,10-12H2,1-3H3
InChIKeyDBVYGJACSDLTFJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.90
Rot. Bonds5

About 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole

2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole (PubChem CID 102367589) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole
PubChem CID102367589
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole
SMILESCC#CCC(C)(C)CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H19NO2S2/c1-4-5-10-16(2,3)11-12-21(18,19)15-17-13-8-6-7-9-14(13)20-15/h6-9H,10-12H2,1-3H3
InChIKeyDBVYGJACSDLTFJ-UHFFFAOYSA-N
XLogP3.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole (CID 102367589) is 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole is CC#CCC(C)(C)CCS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole?
The InChIKey is DBVYGJACSDLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-4-5-10-16(2,3)11-12-21(18,19)15-17-13-8-6-7-9-14(13)20-15/h6-9H,10-12H2,1-3H3.
What are the key properties of 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole?
2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole has a molecular weight of 321.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 102367589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).