N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

C14H19NO2S2 — CID 54915460

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESO=S1(=O)CCC(CNC2CSCc3ccccc32)C1
InChIInChI=1S/C14H19NO2S2/c16-19(17)6-5-11(10-19)7-15-14-9-18-8-12-3-1-2-4-13(12)14/h1-4,11,14-15H,5-10H2
InChIKeyNYIRXESQJUQVHE-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.00
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 54915460) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID54915460
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESO=S1(=O)CCC(CNC2CSCc3ccccc32)C1
InChIInChI=1S/C14H19NO2S2/c16-19(17)6-5-11(10-19)7-15-14-9-18-8-12-3-1-2-4-13(12)14/h1-4,11,14-15H,5-10H2
InChIKeyNYIRXESQJUQVHE-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 54915639
N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 55227965
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 115708242
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81141160
N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115717310
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 61057213

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 54915460) is N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is O=S1(=O)CCC(CNC2CSCc3ccccc32)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is NYIRXESQJUQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c16-19(17)6-5-11(10-19)7-15-14-9-18-8-12-3-1-2-4-13(12)14/h1-4,11,14-15H,5-10H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 297.44 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 54915460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).