1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

C13H19NO3S — CID 113491993

IUPAC1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCCC(O)CNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO3S/c1-2-10(15)9-14-12-7-8-18(16,17)13-6-4-3-5-11(12)13/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyRXZJOTCQPILPFP-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.27
Rot. Bonds4

About 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (PubChem CID 113491993) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
PubChem CID113491993
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCCC(O)CNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO3S/c1-2-10(15)9-14-12-7-8-18(16,17)13-6-4-3-5-11(12)13/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyRXZJOTCQPILPFP-UHFFFAOYSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol with MolForge

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Related Compounds

N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-ethyl-N-methylacetamide
CID 104926644
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
1-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-ol
CID 62365912
N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43770089

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The IUPAC name of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (CID 113491993) is 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The canonical SMILES for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is CCC(O)CNC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The InChIKey is RXZJOTCQPILPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-10(15)9-14-12-7-8-18(16,17)13-6-4-3-5-11(12)13/h3-6,10,12,14-15H,2,7-9H2,1H3.
What are the key properties of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol has a molecular weight of 269.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is sourced from PubChem (CID 113491993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).