4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate

C12H20O4S2 — CID 159535731

IUPAC4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate
SMILESC=S(=O)(CCC(CC(C)=O)OC)c1cccs1.O
InChIInChI=1S/C12H18O3S2.H2O/c1-10(13)9-11(15-2)6-8-17(3,14)12-5-4-7-16-12;/h4-5,7,11H,3,6,8-9H2,1-2H3;1H2
InChIKeyXRKBYWGMWMIPDM-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.38
Rot. Bonds7

About 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate

4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate (PubChem CID 159535731) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate.

Molecular Properties

Compound Name4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate
PubChem CID159535731
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate
SMILESC=S(=O)(CCC(CC(C)=O)OC)c1cccs1.O
InChIInChI=1S/C12H18O3S2.H2O/c1-10(13)9-11(15-2)6-8-17(3,14)12-5-4-7-16-12;/h4-5,7,11H,3,6,8-9H2,1-2H3;1H2
InChIKeyXRKBYWGMWMIPDM-UHFFFAOYSA-N
XLogP1.38
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-6-thiophen-2-ylsulfanylhexan-2-one
CID 20600538
4-Methoxy-5-thiophen-2-ylsulfanylpentan-2-one
CID 20617093
4-Methoxy-7-thiophen-2-ylsulfanylheptan-2-one
CID 20617094
4-Methoxy-5-thiophen-2-ylsulfinylpentan-2-one
CID 20758371
4-Methoxy-5-thiophen-2-ylsulfonylpentan-2-one
CID 20758372
4-Methoxy-6-thiophen-2-ylsulfinylhexan-2-one
CID 20758373
4-Methoxy-6-thiophen-2-ylsulfonylhexan-2-one
CID 20758374
4-Methoxy-6-[methylidene(thiophen-2-yl)-lambda4-sulfanyl]hexan-2-one
CID 20758375
4-Methoxy-7-thiophen-2-ylsulfinylheptan-2-one
CID 20758376
4-Methoxy-7-thiophen-2-ylsulfonylheptan-2-one
CID 20758377
6,6-Dichloro-4-methoxy-6-thiophen-2-ylsulfinylhexan-2-one
CID 20758383
6,6-Dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one
CID 20758384

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate?
The IUPAC name of 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate (CID 159535731) is 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate.
What is the SMILES notation for 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate?
The canonical SMILES for 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate is C=S(=O)(CCC(CC(C)=O)OC)c1cccs1.O.
What is the InChIKey of 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate?
The InChIKey is XRKBYWGMWMIPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2.H2O/c1-10(13)9-11(15-2)6-8-17(3,14)12-5-4-7-16-12;/h4-5,7,11H,3,6,8-9H2,1-2H3;1H2.
What are the key properties of 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate?
4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate has a molecular weight of 292.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate is sourced from PubChem (CID 159535731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).