(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone

C12H14O2S2 — CID 15313071

IUPAC(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone
SMILESCC1=C(C)CS(=O)C(C(=O)c2cccs2)C1
InChIInChI=1S/C12H14O2S2/c1-8-6-11(16(14)7-9(8)2)12(13)10-4-3-5-15-10/h3-5,11H,6-7H2,1-2H3
InChIKeyPHUPKCKHMDNGJV-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.79
Rot. Bonds2

About (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone

(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone (PubChem CID 15313071) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone
PubChem CID15313071
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone
SMILESCC1=C(C)CS(=O)C(C(=O)c2cccs2)C1
InChIInChI=1S/C12H14O2S2/c1-8-6-11(16(14)7-9(8)2)12(13)10-4-3-5-15-10/h3-5,11H,6-7H2,1-2H3
InChIKeyPHUPKCKHMDNGJV-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone?
The IUPAC name of (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone (CID 15313071) is (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone is CC1=C(C)CS(=O)C(C(=O)c2cccs2)C1.
What is the InChIKey of (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone?
The InChIKey is PHUPKCKHMDNGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-8-6-11(16(14)7-9(8)2)12(13)10-4-3-5-15-10/h3-5,11H,6-7H2,1-2H3.
What are the key properties of (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone?
(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone has a molecular weight of 254.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 15313071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).