3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one

C10H14O3S — CID 115480651

IUPAC3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
SMILESCOC(CC(=O)c1ccc(C)s1)OC
InChIInChI=1S/C10H14O3S/c1-7-4-5-9(14-7)8(11)6-10(12-2)13-3/h4-5,10H,6H2,1-3H3
InChIKeyNUEDTFCTZPPYPC-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.25
Rot. Bonds5

About 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one

3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 115480651) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
PubChem CID115480651
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
SMILESCOC(CC(=O)c1ccc(C)s1)OC
InChIInChI=1S/C10H14O3S/c1-7-4-5-9(14-7)8(11)6-10(12-2)13-3/h4-5,10H,6H2,1-3H3
InChIKeyNUEDTFCTZPPYPC-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one (CID 115480651) is 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one is COC(CC(=O)c1ccc(C)s1)OC.
What is the InChIKey of 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is NUEDTFCTZPPYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7-4-5-9(14-7)8(11)6-10(12-2)13-3/h4-5,10H,6H2,1-3H3.
What are the key properties of 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one?
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 214.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 115480651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).