N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H17NO4S2 — CID 43757070

IUPACN-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NC2CCS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C13H17NO4S2/c15-19(16)7-5-10(9-19)14-12-6-8-20(17,18)13-4-2-1-3-11(12)13/h1-4,10,12,14H,5-9H2
InChIKeyWDETXXQJTJDRTB-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.68
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43757070) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43757070
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NC2CCS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C13H17NO4S2/c15-19(16)7-5-10(9-19)14-12-6-8-20(17,18)13-4-2-1-3-11(12)13/h1-4,10,12,14H,5-9H2
InChIKeyWDETXXQJTJDRTB-UHFFFAOYSA-N
XLogP0.68
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

N-cyclopentyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522825
N-cycloheptyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522978
N-(2,4-dimethylcyclohexyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63995270
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
CID 80713583
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]cyclohexan-1-ol
CID 43522834
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
N-(3-ethyl-2-methylcyclopentyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 64921552
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methylpiperidin-4-amine
CID 43522991
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81390967

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43757070) is N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NC2CCS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is WDETXXQJTJDRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c15-19(16)7-5-10(9-19)14-12-6-8-20(17,18)13-4-2-1-3-11(12)13/h1-4,10,12,14H,5-9H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 315.42 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43757070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).