N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C15H19NO2S — CID 106227284

IUPACN-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CCC)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO2S/c1-3-7-12(4-2)16-14-10-11-19(17,18)15-9-6-5-8-13(14)15/h2,5-6,8-9,12,14,16H,3,7,10-11H2,1H3
InChIKeyGMVXPXHCPZBBRX-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.30
Rot. Bonds4

About N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 106227284) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID106227284
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC#CC(CCC)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19NO2S/c1-3-7-12(4-2)16-14-10-11-19(17,18)15-9-6-5-8-13(14)15/h2,5-6,8-9,12,14,16H,3,7,10-11H2,1H3
InChIKeyGMVXPXHCPZBBRX-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 106227284) is N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is C#CC(CCC)NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GMVXPXHCPZBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-7-12(4-2)16-14-10-11-19(17,18)15-9-6-5-8-13(14)15/h2,5-6,8-9,12,14,16H,3,7,10-11H2,1H3.
What are the key properties of N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 106227284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).