N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H19NO3S — CID 61289800

IUPACN-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1c2cccc(OC)c2S(=O)(=O)CC1C
InChIInChI=1S/C13H19NO3S/c1-4-14-12-9(2)8-18(15,16)13-10(12)6-5-7-11(13)17-3/h5-7,9,12,14H,4,8H2,1-3H3
InChIKeyVZPZMWLFAIAAFF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.77
Rot. Bonds3

About N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61289800) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61289800
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1c2cccc(OC)c2S(=O)(=O)CC1C
InChIInChI=1S/C13H19NO3S/c1-4-14-12-9(2)8-18(15,16)13-10(12)6-5-7-11(13)17-3/h5-7,9,12,14H,4,8H2,1-3H3
InChIKeyVZPZMWLFAIAAFF-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 61289800) is N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCNC1c2cccc(OC)c2S(=O)(=O)CC1C.
What is the InChIKey of N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VZPZMWLFAIAAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-14-12-9(2)8-18(15,16)13-10(12)6-5-7-11(13)17-3/h5-7,9,12,14H,4,8H2,1-3H3.
What are the key properties of N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 269.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61289800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).