6-bromo-3,4-dihydro-1H-isothiochromen-4-amine

C9H10BrNS — CID 44630661

IUPAC6-bromo-3,4-dihydro-1H-isothiochromen-4-amine
SMILESNC1CSCc2ccc(Br)cc21
InChIInChI=1S/C9H10BrNS/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3,9H,4-5,11H2
InChIKeyDNBHJHRJTJNRNF-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.70
Rot. Bonds

About 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine

6-bromo-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 44630661) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID44630661
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name6-bromo-3,4-dihydro-1H-isothiochromen-4-amine
SMILESNC1CSCc2ccc(Br)cc21
InChIInChI=1S/C9H10BrNS/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3,9H,4-5,11H2
InChIKeyDNBHJHRJTJNRNF-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine (CID 44630661) is 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine is NC1CSCc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is DNBHJHRJTJNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3,9H,4-5,11H2.
What are the key properties of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 244.16 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 44630661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).