8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

C13H17ClFNS — CID 82886421

IUPAC8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C13H17ClFNS/c1-4-16-12-9-5-8(15)6-11(14)10(9)7-17-13(12,2)3/h5-6,12,16H,4,7H2,1-3H3
InChIKeyDIDBYFZLSXUQFC-UHFFFAOYSA-N
MW273.80 g/mol
LogP4.16
Rot. Bonds2

About 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82886421) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82886421
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C13H17ClFNS/c1-4-16-12-9-5-8(15)6-11(14)10(9)7-17-13(12,2)3/h5-6,12,16H,4,7H2,1-3H3
InChIKeyDIDBYFZLSXUQFC-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (CID 82886421) is 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is CCNC1c2cc(F)cc(Cl)c2CSC1(C)C.
What is the InChIKey of 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is DIDBYFZLSXUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-4-16-12-9-5-8(15)6-11(14)10(9)7-17-13(12,2)3/h5-6,12,16H,4,7H2,1-3H3.
What are the key properties of 8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
8-chloro-N-ethyl-6-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 273.80 g/mol, XLogP of 4.16, 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-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82886421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).