7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C10H11F2NS — CID 82886352

IUPAC7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC1SCc2c(ccc(F)c2F)C1N
InChIInChI=1S/C10H11F2NS/c1-5-10(13)6-2-3-8(11)9(12)7(6)4-14-5/h2-3,5,10H,4,13H2,1H3
InChIKeyNSVMFUOBFAXOPF-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.60
Rot. Bonds

About 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886352) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886352
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC1SCc2c(ccc(F)c2F)C1N
InChIInChI=1S/C10H11F2NS/c1-5-10(13)6-2-3-8(11)9(12)7(6)4-14-5/h2-3,5,10H,4,13H2,1H3
InChIKeyNSVMFUOBFAXOPF-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886352) is 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CC1SCc2c(ccc(F)c2F)C1N.
What is the InChIKey of 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is NSVMFUOBFAXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NS/c1-5-10(13)6-2-3-8(11)9(12)7(6)4-14-5/h2-3,5,10H,4,13H2,1H3.
What are the key properties of 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 215.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).