4,4a-dihydro-3H-isothiochromen-4-amine

C9H11NS — CID 70102450

IUPAC4,4a-dihydro-3H-isothiochromen-4-amine
SMILESNC1CSC=C2C=CC=CC21
InChIInChI=1S/C9H11NS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5,8-9H,6,10H2
InChIKeyRMLBMKLHZRIIIF-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.69
Rot. Bonds

About 4,4a-dihydro-3H-isothiochromen-4-amine

4,4a-dihydro-3H-isothiochromen-4-amine (PubChem CID 70102450) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4,4a-dihydro-3H-isothiochromen-4-amine.

Molecular Properties

Compound Name4,4a-dihydro-3H-isothiochromen-4-amine
PubChem CID70102450
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4,4a-dihydro-3H-isothiochromen-4-amine
SMILESNC1CSC=C2C=CC=CC21
InChIInChI=1S/C9H11NS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5,8-9H,6,10H2
InChIKeyRMLBMKLHZRIIIF-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydro-3H-isothiochromen-4-amine?
The IUPAC name of 4,4a-dihydro-3H-isothiochromen-4-amine (CID 70102450) is 4,4a-dihydro-3H-isothiochromen-4-amine.
What is the SMILES notation for 4,4a-dihydro-3H-isothiochromen-4-amine?
The canonical SMILES for 4,4a-dihydro-3H-isothiochromen-4-amine is NC1CSC=C2C=CC=CC21.
What is the InChIKey of 4,4a-dihydro-3H-isothiochromen-4-amine?
The InChIKey is RMLBMKLHZRIIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-5,8-9H,6,10H2.
What are the key properties of 4,4a-dihydro-3H-isothiochromen-4-amine?
4,4a-dihydro-3H-isothiochromen-4-amine has a molecular weight of 165.26 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydro-3H-isothiochromen-4-amine is sourced from PubChem (CID 70102450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).