2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one

C11H11NO2S — CID 71513978

IUPAC2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one
SMILESO=c1c2ccc(O)cc2sn1CC1CC1
InChIInChI=1S/C11H11NO2S/c13-8-3-4-9-10(5-8)15-12(11(9)14)6-7-1-2-7/h3-5,7,13H,1-2,6H2
InChIKeyYUMQCKDOESCRRO-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.18
Rot. Bonds2

About 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one

2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one (PubChem CID 71513978) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one
PubChem CID71513978
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one
SMILESO=c1c2ccc(O)cc2sn1CC1CC1
InChIInChI=1S/C11H11NO2S/c13-8-3-4-9-10(5-8)15-12(11(9)14)6-7-1-2-7/h3-5,7,13H,1-2,6H2
InChIKeyYUMQCKDOESCRRO-UHFFFAOYSA-N
XLogP2.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one (CID 71513978) is 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one is O=c1c2ccc(O)cc2sn1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one?
The InChIKey is YUMQCKDOESCRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-8-3-4-9-10(5-8)15-12(11(9)14)6-7-1-2-7/h3-5,7,13H,1-2,6H2.
What are the key properties of 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one?
2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one has a molecular weight of 221.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one is sourced from PubChem (CID 71513978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).