3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one

C17H15NOS3 — CID 2804906

IUPAC3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
SMILESNc1ccccc1SC(CC(=O)c1cccs1)c1cccs1
InChIInChI=1S/C17H15NOS3/c18-12-5-1-2-6-14(12)22-17(16-8-4-10-21-16)11-13(19)15-7-3-9-20-15/h1-10,17H,11,18H2
InChIKeyDSMWCCVPNFDCIN-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.50
Rot. Bonds6

About 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one

3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one (PubChem CID 2804906) has the molecular formula C17H15NOS3 and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
PubChem CID2804906
Molecular FormulaC17H15NOS3
Molecular Weight345.51 g/mol
Exact Mass345.03
IUPAC Name3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
SMILESNc1ccccc1SC(CC(=O)c1cccs1)c1cccs1
InChIInChI=1S/C17H15NOS3/c18-12-5-1-2-6-14(12)22-17(16-8-4-10-21-16)11-13(19)15-7-3-9-20-15/h1-10,17H,11,18H2
InChIKeyDSMWCCVPNFDCIN-UHFFFAOYSA-N
XLogP5.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Aminophenyl)(thiophen-2-yl)methanone
CID 23009095
(2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 12332119
3-(2-Aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one
CID 2732435
1-(3-Amino-5-thiophen-2-ylthiophen-2-yl)ethanone
CID 2808701
3-Amino-5-thiophen-2-ylthiophene-2-carboxamide
CID 2807881
(3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
CID 6929250
(2E)-1-(4-Aminophenyl)-3-(2-thienyl)-prop-2-EN-1-one
CID 53405742
3-(4-Aminothienyl)-phenyl-keton
CID 129648983
1-Thenoyl-2-phenyl-2-(2'-aminophenylthio)ethylene
CID 129811773
1-(4-Amino-3-thiophen-2-ylsulfanylphenyl)ethanone
CID 10399825
Bis[3-(4-aminophenyl)thiophen-2-yl]methanone
CID 21146176
3-(4-Aminophenyl)-1-thiophen-2-ylpropan-1-one
CID 23009108

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one (CID 2804906) is 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one is Nc1ccccc1SC(CC(=O)c1cccs1)c1cccs1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The InChIKey is DSMWCCVPNFDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS3/c18-12-5-1-2-6-14(12)22-17(16-8-4-10-21-16)11-13(19)15-7-3-9-20-15/h1-10,17H,11,18H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one has a molecular weight of 345.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one is sourced from PubChem (CID 2804906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).