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

C17H15NOS3 — CID 6929250

IUPAC(3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
SMILESNc1ccccc1S[C@H](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/t17-/m1/s1
InChIKeyDSMWCCVPNFDCIN-QGZVFWFLSA-N
MW345.51 g/mol
LogP5.50
Rot. Bonds6

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

(3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one (PubChem CID 6929250) has the molecular formula C17H15NOS3 and a molecular weight of 345.51 g/mol. Its IUPAC name is (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
PubChem CID6929250
Molecular FormulaC17H15NOS3
Molecular Weight345.51 g/mol
Exact Mass345.03
IUPAC Name(3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one
SMILESNc1ccccc1S[C@H](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/t17-/m1/s1
InChIKeyDSMWCCVPNFDCIN-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one (CID 6929250) is (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The canonical SMILES for (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one is Nc1ccccc1S[C@H](CC(=O)c1cccs1)c1cccs1.
What is the InChIKey of (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
The InChIKey is DSMWCCVPNFDCIN-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one?
(3R)-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 (3R)-3-(2-aminophenyl)sulfanyl-1,3-dithiophen-2-ylpropan-1-one is sourced from PubChem (CID 6929250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).