2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole

C11H11NO2S2 — CID 18697962

IUPAC2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CC1CC1)c1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c13-16(14,7-8-5-6-8)11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2
InChIKeyMWPRIXMMTALSPS-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.48
Rot. Bonds3

About 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole

2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole (PubChem CID 18697962) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
PubChem CID18697962
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CC1CC1)c1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c13-16(14,7-8-5-6-8)11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2
InChIKeyMWPRIXMMTALSPS-UHFFFAOYSA-N
XLogP2.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
CID 146509399
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-[(1R,2R)-2-fluorocyclopropyl]sulfonyl-1,3-benzothiazole
CID 170903786
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole (CID 18697962) is 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole is O=S(=O)(CC1CC1)c1nc2ccccc2s1.
What is the InChIKey of 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole?
The InChIKey is MWPRIXMMTALSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c13-16(14,7-8-5-6-8)11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2.
What are the key properties of 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole?
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole has a molecular weight of 253.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 18697962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).