spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]

C16H18OS — CID 176765959

IUPACspiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]
SMILESc1ccc2c(c1)OC1(CC3C4CCC(C4)C3C1)S2
InChIInChI=1S/C16H18OS/c1-2-4-15-14(3-1)17-16(18-15)8-12-10-5-6-11(7-10)13(12)9-16/h1-4,10-13H,5-9H2
InChIKeyWSXUXRYMDRGNDL-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.32
Rot. Bonds

About spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]

spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane] (PubChem CID 176765959) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane].

Molecular Properties

Compound Namespiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]
PubChem CID176765959
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Namespiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]
SMILESc1ccc2c(c1)OC1(CC3C4CCC(C4)C3C1)S2
InChIInChI=1S/C16H18OS/c1-2-4-15-14(3-1)17-16(18-15)8-12-10-5-6-11(7-10)13(12)9-16/h1-4,10-13H,5-9H2
InChIKeyWSXUXRYMDRGNDL-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]?
The IUPAC name of spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane] (CID 176765959) is spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane].
What is the SMILES notation for spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]?
The canonical SMILES for spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane] is c1ccc2c(c1)OC1(CC3C4CCC(C4)C3C1)S2.
What is the InChIKey of spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]?
The InChIKey is WSXUXRYMDRGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-4-15-14(3-1)17-16(18-15)8-12-10-5-6-11(7-10)13(12)9-16/h1-4,10-13H,5-9H2.
What are the key properties of spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]?
spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane] has a molecular weight of 258.39 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane] is sourced from PubChem (CID 176765959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).