8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol

C11H13FOS — CID 82885868

IUPAC8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
SMILESCC1(C)SCc2c(F)cccc2C1O
InChIInChI=1S/C11H13FOS/c1-11(2)10(13)7-4-3-5-9(12)8(7)6-14-11/h3-5,10,13H,6H2,1-2H3
InChIKeyDNCIYFXXRNOGMT-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.88
Rot. Bonds

About 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol

8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol (PubChem CID 82885868) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol.

Molecular Properties

Compound Name8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
PubChem CID82885868
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
SMILESCC1(C)SCc2c(F)cccc2C1O
InChIInChI=1S/C11H13FOS/c1-11(2)10(13)7-4-3-5-9(12)8(7)6-14-11/h3-5,10,13H,6H2,1-2H3
InChIKeyDNCIYFXXRNOGMT-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The IUPAC name of 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol (CID 82885868) is 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol.
What is the SMILES notation for 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The canonical SMILES for 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol is CC1(C)SCc2c(F)cccc2C1O.
What is the InChIKey of 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The InChIKey is DNCIYFXXRNOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-11(2)10(13)7-4-3-5-9(12)8(7)6-14-11/h3-5,10,13H,6H2,1-2H3.
What are the key properties of 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol has a molecular weight of 212.29 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol is sourced from PubChem (CID 82885868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).