1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

C12H17NOS — CID 61287502

IUPAC1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)c1ccc2c(c1)C(N)CCS2=O
InChIInChI=1S/C12H17NOS/c1-8(2)9-3-4-12-10(7-9)11(13)5-6-15(12)14/h3-4,7-8,11H,5-6,13H2,1-2H3
InChIKeyIPXLCSLPKJIWKD-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.32
Rot. Bonds1

About 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61287502) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61287502
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)c1ccc2c(c1)C(N)CCS2=O
InChIInChI=1S/C12H17NOS/c1-8(2)9-3-4-12-10(7-9)11(13)5-6-15(12)14/h3-4,7-8,11H,5-6,13H2,1-2H3
InChIKeyIPXLCSLPKJIWKD-UHFFFAOYSA-N
XLogP2.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 61287502) is 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is CC(C)c1ccc2c(c1)C(N)CCS2=O.
What is the InChIKey of 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IPXLCSLPKJIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)9-3-4-12-10(7-9)11(13)5-6-15(12)14/h3-4,7-8,11H,5-6,13H2,1-2H3.
What are the key properties of 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 223.34 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61287502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).