spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]

C13H17NS — CID 691411

IUPACspiro[3H-1,3-benzothiazole-2,1'-cycloheptane]
SMILESc1ccc2c(c1)NC1(CCCCCC1)S2
InChIInChI=1S/C13H17NS/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12(11)15-13/h3-4,7-8,14H,1-2,5-6,9-10H2
InChIKeyPKPWMKHYIZRSHT-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.25
Rot. Bonds

About spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]

spiro[3H-1,3-benzothiazole-2,1'-cycloheptane] (PubChem CID 691411) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is spiro[3H-1,3-benzothiazole-2,1'-cycloheptane].

Molecular Properties

Compound Namespiro[3H-1,3-benzothiazole-2,1'-cycloheptane]
PubChem CID691411
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Namespiro[3H-1,3-benzothiazole-2,1'-cycloheptane]
SMILESc1ccc2c(c1)NC1(CCCCCC1)S2
InChIInChI=1S/C13H17NS/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12(11)15-13/h3-4,7-8,14H,1-2,5-6,9-10H2
InChIKeyPKPWMKHYIZRSHT-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]?
The IUPAC name of spiro[3H-1,3-benzothiazole-2,1'-cycloheptane] (CID 691411) is spiro[3H-1,3-benzothiazole-2,1'-cycloheptane].
What is the SMILES notation for spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]?
The canonical SMILES for spiro[3H-1,3-benzothiazole-2,1'-cycloheptane] is c1ccc2c(c1)NC1(CCCCCC1)S2.
What is the InChIKey of spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]?
The InChIKey is PKPWMKHYIZRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12(11)15-13/h3-4,7-8,14H,1-2,5-6,9-10H2.
What are the key properties of spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]?
spiro[3H-1,3-benzothiazole-2,1'-cycloheptane] has a molecular weight of 219.35 g/mol, XLogP of 4.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3H-1,3-benzothiazole-2,1'-cycloheptane] is sourced from PubChem (CID 691411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).