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

C12H15ClFNS — CID 102621993

IUPAC8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(Cl)ccc(F)c2C1NC
InChIInChI=1S/C12H15ClFNS/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
InChIKeyKUSHLMGEGWYGPT-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.77
Rot. Bonds2

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

8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 102621993) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID102621993
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(Cl)ccc(F)c2C1NC
InChIInChI=1S/C12H15ClFNS/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
InChIKeyKUSHLMGEGWYGPT-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.77
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
3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356651
8-chloro-3-ethyl-7-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356660
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
2-ethyl-4,7-difluoro-N-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64661437
7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864764
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
5-chloro-2-ethyl-N-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64661225
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048
8-chloro-3-ethyl-6-methyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 106871084

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 102621993) is 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2c(Cl)ccc(F)c2C1NC.
What is the InChIKey of 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is KUSHLMGEGWYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/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 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 102621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).