5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one

C10H13NOS2 — CID 159578989

IUPAC5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
SMILESCC(C)N1C(=O)C=C2SCCC2C1=S
InChIInChI=1S/C10H13NOS2/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h5-7H,3-4H2,1-2H3
InChIKeyPOKFXLRABCLELY-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.20
Rot. Bonds1

About 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one

5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one (PubChem CID 159578989) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
PubChem CID159578989
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Name5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
SMILESCC(C)N1C(=O)C=C2SCCC2C1=S
InChIInChI=1S/C10H13NOS2/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h5-7H,3-4H2,1-2H3
InChIKeyPOKFXLRABCLELY-UHFFFAOYSA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one?
The IUPAC name of 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one (CID 159578989) is 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one.
What is the SMILES notation for 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one?
The canonical SMILES for 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one is CC(C)N1C(=O)C=C2SCCC2C1=S.
What is the InChIKey of 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one?
The InChIKey is POKFXLRABCLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one?
5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one has a molecular weight of 227.35 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one is sourced from PubChem (CID 159578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).