3-cyclohexylisothiochromen-1-one

C15H16OS — CID 14814144

IUPAC3-cyclohexylisothiochromen-1-one
SMILESO=c1sc(C2CCCCC2)cc2ccccc12
InChIInChI=1S/C15H16OS/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
InChIKeyIGFUKCYNGALIFX-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.31
Rot. Bonds1

About 3-cyclohexylisothiochromen-1-one

3-cyclohexylisothiochromen-1-one (PubChem CID 14814144) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-cyclohexylisothiochromen-1-one.

Molecular Properties

Compound Name3-cyclohexylisothiochromen-1-one
PubChem CID14814144
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name3-cyclohexylisothiochromen-1-one
SMILESO=c1sc(C2CCCCC2)cc2ccccc12
InChIInChI=1S/C15H16OS/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
InChIKeyIGFUKCYNGALIFX-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylisothiochromen-1-one?
The IUPAC name of 3-cyclohexylisothiochromen-1-one (CID 14814144) is 3-cyclohexylisothiochromen-1-one.
What is the SMILES notation for 3-cyclohexylisothiochromen-1-one?
The canonical SMILES for 3-cyclohexylisothiochromen-1-one is O=c1sc(C2CCCCC2)cc2ccccc12.
What is the InChIKey of 3-cyclohexylisothiochromen-1-one?
The InChIKey is IGFUKCYNGALIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2.
What are the key properties of 3-cyclohexylisothiochromen-1-one?
3-cyclohexylisothiochromen-1-one has a molecular weight of 244.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylisothiochromen-1-one is sourced from PubChem (CID 14814144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).