6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

C12H16ClNO2S — CID 43538948

IUPAC6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H16ClNO2S/c1-8(2)14-11-5-6-17(15,16)12-4-3-9(13)7-10(11)12/h3-4,7-8,11,14H,5-6H2,1-2H3
InChIKeyMDDFECJAHFZRDD-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.56
Rot. Bonds2

About 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43538948) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43538948
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H16ClNO2S/c1-8(2)14-11-5-6-17(15,16)12-4-3-9(13)7-10(11)12/h3-4,7-8,11,14H,5-6H2,1-2H3
InChIKeyMDDFECJAHFZRDD-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 43538948) is 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is CC(C)NC1CCS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MDDFECJAHFZRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-8(2)14-11-5-6-17(15,16)12-4-3-9(13)7-10(11)12/h3-4,7-8,11,14H,5-6H2,1-2H3.
What are the key properties of 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.78 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).