4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one

C12H18O2S2 — CID 20617094

IUPAC4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one
SMILESCOC(CCCSc1cccs1)CC(C)=O
InChIInChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)5-3-7-15-12-6-4-8-16-12/h4,6,8,11H,3,5,7,9H2,1-2H3
InChIKeyVPMHIQWDPXLHRF-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.61
Rot. Bonds8

About 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one

4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one (PubChem CID 20617094) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one.

Molecular Properties

Compound Name4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one
PubChem CID20617094
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one
SMILESCOC(CCCSc1cccs1)CC(C)=O
InChIInChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)5-3-7-15-12-6-4-8-16-12/h4,6,8,11H,3,5,7,9H2,1-2H3
InChIKeyVPMHIQWDPXLHRF-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.61
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 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one?
The IUPAC name of 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one (CID 20617094) is 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one.
What is the SMILES notation for 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one?
The canonical SMILES for 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one is COC(CCCSc1cccs1)CC(C)=O.
What is the InChIKey of 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one?
The InChIKey is VPMHIQWDPXLHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)5-3-7-15-12-6-4-8-16-12/h4,6,8,11H,3,5,7,9H2,1-2H3.
What are the key properties of 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one?
4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one has a molecular weight of 258.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-thiophen-2-ylsulfanylheptan-2-one is sourced from PubChem (CID 20617094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).