propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate

C12H14O4S2 — CID 154572766

IUPACpropyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)[C@H]1c2ccccc2S(=O)(=O)[C@@H]1S
InChIInChI=1S/C12H14O4S2/c1-2-7-16-11(13)10-8-5-3-4-6-9(8)18(14,15)12(10)17/h3-6,10,12,17H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeyMOPWOAJFBVRUBD-PWSUYJOCSA-N
MW286.37 g/mol
LogP1.77
Rot. Bonds3

About propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate

propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 154572766) has the molecular formula C12H14O4S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate
PubChem CID154572766
Molecular FormulaC12H14O4S2
Molecular Weight286.37 g/mol
Exact Mass286.03
IUPAC Namepropyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)[C@H]1c2ccccc2S(=O)(=O)[C@@H]1S
InChIInChI=1S/C12H14O4S2/c1-2-7-16-11(13)10-8-5-3-4-6-9(8)18(14,15)12(10)17/h3-6,10,12,17H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeyMOPWOAJFBVRUBD-PWSUYJOCSA-N
XLogP1.77
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate (CID 154572766) is propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate is CCCOC(=O)[C@H]1c2ccccc2S(=O)(=O)[C@@H]1S.
What is the InChIKey of propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is MOPWOAJFBVRUBD-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H14O4S2/c1-2-7-16-11(13)10-8-5-3-4-6-9(8)18(14,15)12(10)17/h3-6,10,12,17H,2,7H2,1H3/t10-,12+/m1/s1.
What are the key properties of propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate?
propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 154572766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).