2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol

C12H17NOS — CID 163868542

IUPAC2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol
SMILESCCC1CC12CCc1sc(C)nc1C2O
InChIInChI=1S/C12H17NOS/c1-3-8-6-12(8)5-4-9-10(11(12)14)13-7(2)15-9/h8,11,14H,3-6H2,1-2H3
InChIKeyPITJRSMEASLNRM-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.85
Rot. Bonds1

About 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol

2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol (PubChem CID 163868542) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol.

Molecular Properties

Compound Name2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol
PubChem CID163868542
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol
SMILESCCC1CC12CCc1sc(C)nc1C2O
InChIInChI=1S/C12H17NOS/c1-3-8-6-12(8)5-4-9-10(11(12)14)13-7(2)15-9/h8,11,14H,3-6H2,1-2H3
InChIKeyPITJRSMEASLNRM-UHFFFAOYSA-N
XLogP2.85
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol?
The IUPAC name of 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol (CID 163868542) is 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol.
What is the SMILES notation for 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol?
The canonical SMILES for 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol is CCC1CC12CCc1sc(C)nc1C2O.
What is the InChIKey of 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol?
The InChIKey is PITJRSMEASLNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-8-6-12(8)5-4-9-10(11(12)14)13-7(2)15-9/h8,11,14H,3-6H2,1-2H3.
What are the key properties of 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol?
2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol has a molecular weight of 223.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-ethyl-2-methylspiro[6,7-dihydro-4H-1,3-benzothiazole-5,1'-cyclopropane]-4-ol is sourced from PubChem (CID 163868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).