6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H19NO2S — CID 59599210

IUPAC6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)Cc1ccc2c(c1)C(N)CCS2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9(2)7-10-3-4-13-11(8-10)12(14)5-6-17(13,15)16/h3-4,8-9,12H,5-7,14H2,1-2H3
InChIKeyGCKHZYOPYWOPKF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.06
Rot. Bonds2

About 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 59599210) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID59599210
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)Cc1ccc2c(c1)C(N)CCS2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9(2)7-10-3-4-13-11(8-10)12(14)5-6-17(13,15)16/h3-4,8-9,12H,5-7,14H2,1-2H3
InChIKeyGCKHZYOPYWOPKF-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 59599210) is 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC(C)Cc1ccc2c(c1)C(N)CCS2(=O)=O.
What is the InChIKey of 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GCKHZYOPYWOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)7-10-3-4-13-11(8-10)12(14)5-6-17(13,15)16/h3-4,8-9,12H,5-7,14H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 59599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).