4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]

C13H17NS — CID 778034

IUPAC4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
SMILESCC1CCC2(CC1)Nc1ccccc1S2
InChIInChI=1S/C13H17NS/c1-10-6-8-13(9-7-10)14-11-4-2-3-5-12(11)15-13/h2-5,10,14H,6-9H2,1H3
InChIKeyCWYLIYLCWYJNJR-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.11
Rot. Bonds

About 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]

4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] (PubChem CID 778034) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane].

Molecular Properties

Compound Name4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
PubChem CID778034
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
SMILESCC1CCC2(CC1)Nc1ccccc1S2
InChIInChI=1S/C13H17NS/c1-10-6-8-13(9-7-10)14-11-4-2-3-5-12(11)15-13/h2-5,10,14H,6-9H2,1H3
InChIKeyCWYLIYLCWYJNJR-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The IUPAC name of 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] (CID 778034) is 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane].
What is the SMILES notation for 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The canonical SMILES for 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] is CC1CCC2(CC1)Nc1ccccc1S2.
What is the InChIKey of 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The InChIKey is CWYLIYLCWYJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-10-6-8-13(9-7-10)14-11-4-2-3-5-12(11)15-13/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] has a molecular weight of 219.35 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] is sourced from PubChem (CID 778034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).