8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol

C12H15ClOS — CID 106871084

IUPAC8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCCC1SCc2c(Cl)cc(C)cc2C1O
InChIInChI=1S/C12H15ClOS/c1-3-11-12(14)8-4-7(2)5-10(13)9(8)6-15-11/h4-5,11-12,14H,3,6H2,1-2H3
InChIKeyTUCVWSJIAUHDLI-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.71
Rot. Bonds1

About 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol

8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 106871084) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID106871084
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCCC1SCc2c(Cl)cc(C)cc2C1O
InChIInChI=1S/C12H15ClOS/c1-3-11-12(14)8-4-7(2)5-10(13)9(8)6-15-11/h4-5,11-12,14H,3,6H2,1-2H3
InChIKeyTUCVWSJIAUHDLI-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol (CID 106871084) is 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol is CCC1SCc2c(Cl)cc(C)cc2C1O.
What is the InChIKey of 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is TUCVWSJIAUHDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-3-11-12(14)8-4-7(2)5-10(13)9(8)6-15-11/h4-5,11-12,14H,3,6H2,1-2H3.
What are the key properties of 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol?
8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 242.77 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 106871084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).