N-(3-ethynylphenyl)-1,1-dioxothian-4-amine

C13H15NO2S — CID 43511415

IUPACN-(3-ethynylphenyl)-1,1-dioxothian-4-amine
SMILESC#Cc1cccc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H15NO2S/c1-2-11-4-3-5-13(10-11)14-12-6-8-17(15,16)9-7-12/h1,3-5,10,12,14H,6-9H2
InChIKeySWRPXSAZJAAPLC-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.66
Rot. Bonds2

About N-(3-ethynylphenyl)-1,1-dioxothian-4-amine

N-(3-ethynylphenyl)-1,1-dioxothian-4-amine (PubChem CID 43511415) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1,1-dioxothian-4-amine
PubChem CID43511415
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC NameN-(3-ethynylphenyl)-1,1-dioxothian-4-amine
SMILESC#Cc1cccc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H15NO2S/c1-2-11-4-3-5-13(10-11)14-12-6-8-17(15,16)9-7-12/h1,3-5,10,12,14H,6-9H2
InChIKeySWRPXSAZJAAPLC-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
CID 102730833
N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522940
1,1-dioxo-N-(3-propoxyphenyl)thian-4-amine
CID 43693787
N-(3-ethynylphenyl)-1-propylazepan-4-amine
CID 65073177
3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
CID 164626449
1,1-dioxo-N-[3-(1,3-thiazol-2-yl)phenyl]thian-4-amine
CID 60935054
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
N-(3,5-difluorophenyl)-1,1-dioxothian-4-amine
CID 43511555
3-(cyclododecylamino)benzonitrile
CID 63422717

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-1,1-dioxothian-4-amine (CID 43511415) is N-(3-ethynylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-1,1-dioxothian-4-amine is C#Cc1cccc(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is SWRPXSAZJAAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-11-4-3-5-13(10-11)14-12-6-8-17(15,16)9-7-12/h1,3-5,10,12,14H,6-9H2.
What are the key properties of N-(3-ethynylphenyl)-1,1-dioxothian-4-amine?
N-(3-ethynylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 249.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).