8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

C13H18ClNO2S — CID 43539009

IUPAC8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CC(C)S(=O)(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H18ClNO2S/c1-3-7-15-12-8-9(2)18(16,17)13-10(12)5-4-6-11(13)14/h4-6,9,12,15H,3,7-8H2,1-2H3
InChIKeyMIODJAJINAQQIW-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.95
Rot. Bonds3

About 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539009) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539009
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CC(C)S(=O)(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H18ClNO2S/c1-3-7-15-12-8-9(2)18(16,17)13-10(12)5-4-6-11(13)14/h4-6,9,12,15H,3,7-8H2,1-2H3
InChIKeyMIODJAJINAQQIW-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 43539009) is 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1CC(C)S(=O)(=O)c2c(Cl)cccc21.
What is the InChIKey of 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MIODJAJINAQQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-7-15-12-8-9(2)18(16,17)13-10(12)5-4-6-11(13)14/h4-6,9,12,15H,3,7-8H2,1-2H3.
What are the key properties of 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 287.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).