1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one

C13H18O3S — CID 24723435

IUPAC1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(C2OCCO2)s1
InChIInChI=1S/C13H18O3S/c1-2-3-4-5-10(14)11-6-7-12(17-11)13-15-8-9-16-13/h6-7,13H,2-5,8-9H2,1H3
InChIKeyGVDMATXMXJMFMF-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.56
Rot. Bonds6

About 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one

1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one (PubChem CID 24723435) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
PubChem CID24723435
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(C2OCCO2)s1
InChIInChI=1S/C13H18O3S/c1-2-3-4-5-10(14)11-6-7-12(17-11)13-15-8-9-16-13/h6-7,13H,2-5,8-9H2,1H3
InChIKeyGVDMATXMXJMFMF-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one?
The IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one (CID 24723435) is 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one.
What is the SMILES notation for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one?
The canonical SMILES for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one is CCCCCC(=O)c1ccc(C2OCCO2)s1.
What is the InChIKey of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one?
The InChIKey is GVDMATXMXJMFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-3-4-5-10(14)11-6-7-12(17-11)13-15-8-9-16-13/h6-7,13H,2-5,8-9H2,1H3.
What are the key properties of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one?
1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one has a molecular weight of 254.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one is sourced from PubChem (CID 24723435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).