spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]

C16H16OS — CID 176766084

IUPACspiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]
SMILESc1ccc2c3c(ccc2c1)SC1(CCCCC1)O3
InChIInChI=1S/C16H16OS/c1-4-10-16(11-5-1)17-15-13-7-3-2-6-12(13)8-9-14(15)18-16/h2-3,6-9H,1,4-5,10-11H2
InChIKeyVQOCNTHYAUSFCP-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.98
Rot. Bonds

About spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]

spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane] (PubChem CID 176766084) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane].

Molecular Properties

Compound Namespiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]
PubChem CID176766084
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Namespiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]
SMILESc1ccc2c3c(ccc2c1)SC1(CCCCC1)O3
InChIInChI=1S/C16H16OS/c1-4-10-16(11-5-1)17-15-13-7-3-2-6-12(13)8-9-14(15)18-16/h2-3,6-9H,1,4-5,10-11H2
InChIKeyVQOCNTHYAUSFCP-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]?
The IUPAC name of spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane] (CID 176766084) is spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane].
What is the SMILES notation for spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]?
The canonical SMILES for spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane] is c1ccc2c3c(ccc2c1)SC1(CCCCC1)O3.
What is the InChIKey of spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]?
The InChIKey is VQOCNTHYAUSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-4-10-16(11-5-1)17-15-13-7-3-2-6-12(13)8-9-14(15)18-16/h2-3,6-9H,1,4-5,10-11H2.
What are the key properties of spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]?
spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane] has a molecular weight of 256.37 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane] is sourced from PubChem (CID 176766084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).