6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one

C13H15BrO3S — CID 105356380

IUPAC6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
SMILESCCC1SCc2c(OC)cc(Br)c(OC)c2C1=O
InChIInChI=1S/C13H15BrO3S/c1-4-10-12(15)11-7(6-18-10)9(16-2)5-8(14)13(11)17-3/h5,10H,4,6H2,1-3H3
InChIKeyXKBZUISGAJLZRT-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.67
Rot. Bonds3

About 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one

6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one (PubChem CID 105356380) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
PubChem CID105356380
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
SMILESCCC1SCc2c(OC)cc(Br)c(OC)c2C1=O
InChIInChI=1S/C13H15BrO3S/c1-4-10-12(15)11-7(6-18-10)9(16-2)5-8(14)13(11)17-3/h5,10H,4,6H2,1-3H3
InChIKeyXKBZUISGAJLZRT-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623
5,7-dibromo-8-methoxy-2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-one
CID 14565669
5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
CID 82888216
7-bromo-5-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 138109935
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 105057519
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 105057486
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one?
The IUPAC name of 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one (CID 105356380) is 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one?
The canonical SMILES for 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one is CCC1SCc2c(OC)cc(Br)c(OC)c2C1=O.
What is the InChIKey of 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one?
The InChIKey is XKBZUISGAJLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3S/c1-4-10-12(15)11-7(6-18-10)9(16-2)5-8(14)13(11)17-3/h5,10H,4,6H2,1-3H3.
What are the key properties of 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one?
6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one has a molecular weight of 331.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one is sourced from PubChem (CID 105356380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).