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

C9H11NS — CID 22269614

IUPAC3,4-dihydro-1H-isothiochromen-6-amine
SMILESNc1ccc2c(c1)CCSC2
InChIInChI=1S/C9H11NS/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5H,3-4,6,10H2
InChIKeyWYMCVNKHNHTVJE-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.06
Rot. Bonds

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

3,4-dihydro-1H-isothiochromen-6-amine (PubChem CID 22269614) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromen-6-amine.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromen-6-amine
PubChem CID22269614
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,4-dihydro-1H-isothiochromen-6-amine
SMILESNc1ccc2c(c1)CCSC2
InChIInChI=1S/C9H11NS/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5H,3-4,6,10H2
InChIKeyWYMCVNKHNHTVJE-UHFFFAOYSA-N
XLogP2.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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1,2,3,4-tetrahydroisoquinolin-6-amine;dihydrobromide
CID 91982951
3,4-dihydro-1H-isochromen-6-amine;hydrochloride
CID 122164228
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromen-6-amine?
The IUPAC name of 3,4-dihydro-1H-isothiochromen-6-amine (CID 22269614) is 3,4-dihydro-1H-isothiochromen-6-amine.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromen-6-amine?
The canonical SMILES for 3,4-dihydro-1H-isothiochromen-6-amine is Nc1ccc2c(c1)CCSC2.
What is the InChIKey of 3,4-dihydro-1H-isothiochromen-6-amine?
The InChIKey is WYMCVNKHNHTVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5H,3-4,6,10H2.
What are the key properties of 3,4-dihydro-1H-isothiochromen-6-amine?
3,4-dihydro-1H-isothiochromen-6-amine has a molecular weight of 165.26 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromen-6-amine is sourced from PubChem (CID 22269614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).