(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine

C10H12BrNOS — CID 82885959

IUPAC(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(Br)c2c1CSC[C@H]2N
InChIInChI=1S/C10H12BrNOS/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8H,4-5,12H2,1H3/t8-/m1/s1
InChIKeyYMHPMTJLBPPNIL-MRVPVSSYSA-N
MW274.18 g/mol
LogP2.70
Rot. Bonds1

About (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine

(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82885959) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82885959
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(Br)c2c1CSC[C@H]2N
InChIInChI=1S/C10H12BrNOS/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8H,4-5,12H2,1H3/t8-/m1/s1
InChIKeyYMHPMTJLBPPNIL-MRVPVSSYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Naphthylamine, 1,2,3,4-tetrahydro-8-bromo-5-methoxy-, hydrochloride
CID 45879
8-Bromo-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 63272496
8-Bromo-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 45880
(4S)-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82885960
5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886121
5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887222
(4R)-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888138
5-Fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82888277
1-(5-Bromo-3-fluoro-2-methoxy-6-methylphenyl)ethanamine
CID 84710699
3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356583
5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356757
1-(5-Bromo-3-fluoro-2-methoxy-6-methylphenyl)propan-2-amine
CID 117441852

Frequently Asked Questions

What is the IUPAC name of (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine (CID 82885959) is (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine is COc1ccc(Br)c2c1CSC[C@H]2N.
What is the InChIKey of (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is YMHPMTJLBPPNIL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8H,4-5,12H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 274.18 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82885959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).