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

C9H11BrClNS — CID 44630660

IUPAC6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride
SMILESCl.NC1CSCc2ccc(Br)cc21
InChIInChI=1S/C9H10BrNS.ClH/c10-7-2-1-6-4-12-5-9(11)8(6)3-7;/h1-3,9H,4-5,11H2;1H
InChIKeyDGKABSFHNFBVNU-UHFFFAOYSA-N
MW280.62 g/mol
LogP3.12
Rot. Bonds

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

6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride (PubChem CID 44630660) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride
PubChem CID44630660
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC Name6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride
SMILESCl.NC1CSCc2ccc(Br)cc21
InChIInChI=1S/C9H10BrNS.ClH/c10-7-2-1-6-4-12-5-9(11)8(6)3-7;/h1-3,9H,4-5,11H2;1H
InChIKeyDGKABSFHNFBVNU-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 53.12
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;hydrochloride?
The IUPAC name of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride (CID 44630660) is 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride.
What is the SMILES notation for 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride?
The canonical SMILES for 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride is Cl.NC1CSCc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride?
The InChIKey is DGKABSFHNFBVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS.ClH/c10-7-2-1-6-4-12-5-9(11)8(6)3-7;/h1-3,9H,4-5,11H2;1H.
What are the key properties of 6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride?
6-bromo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride has a molecular weight of 280.62 g/mol, XLogP of 3.12, 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;hydrochloride is sourced from PubChem (CID 44630660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).