8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

C11H13ClFNS — CID 82886396

IUPAC8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C11H13ClFNS/c1-2-14-11-6-15-5-9-8(11)3-7(13)4-10(9)12/h3-4,11,14H,2,5-6H2,1H3
InChIKeyMMYVUDFWHMGIRB-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.38
Rot. Bonds2

About 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886396) has the molecular formula C11H13ClFNS and a molecular weight of 245.75 g/mol. Its IUPAC name is 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886396
Molecular FormulaC11H13ClFNS
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C11H13ClFNS/c1-2-14-11-6-15-5-9-8(11)3-7(13)4-10(9)12/h3-4,11,14H,2,5-6H2,1H3
InChIKeyMMYVUDFWHMGIRB-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886396) is 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1CSCc2c(Cl)cc(F)cc21.
What is the InChIKey of 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is MMYVUDFWHMGIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNS/c1-2-14-11-6-15-5-9-8(11)3-7(13)4-10(9)12/h3-4,11,14H,2,5-6H2,1H3.
What are the key properties of 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 245.75 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).