3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C12H15F2NS — CID 105356651

IUPAC3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(F)ccc(F)c2C1NC
InChIInChI=1S/C12H15F2NS/c1-3-10-12(15-2)11-7(6-16-10)8(13)4-5-9(11)14/h4-5,10,12,15H,3,6H2,1-2H3
InChIKeyRMSGPPHAXQPBQZ-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.25
Rot. Bonds2

About 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356651) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356651
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(F)ccc(F)c2C1NC
InChIInChI=1S/C12H15F2NS/c1-3-10-12(15-2)11-7(6-16-10)8(13)4-5-9(11)14/h4-5,10,12,15H,3,6H2,1-2H3
InChIKeyRMSGPPHAXQPBQZ-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-ethyl-8-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 103052110
8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102621993
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
8-chloro-3-ethyl-7-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356660
2-ethyl-4,7-difluoro-N-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64661437
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620
6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889822
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356700
6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356577
5-chloro-2-ethyl-N-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64661225

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356651) is 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2c(F)ccc(F)c2C1NC.
What is the InChIKey of 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is RMSGPPHAXQPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-3-10-12(15-2)11-7(6-16-10)8(13)4-5-9(11)14/h4-5,10,12,15H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 243.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).