hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane

C9H12O4S2 — CID 54414748

IUPAChydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
SMILESO=S(O)(=S)OCCCOc1ccccc1
InChIInChI=1S/C9H12O4S2/c10-15(11,14)13-8-4-7-12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,14)
InChIKeyVWPSSDZCEJYPFP-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.61
Rot. Bonds6

About hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane

hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane (PubChem CID 54414748) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
PubChem CID54414748
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Namehydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
SMILESO=S(O)(=S)OCCCOc1ccccc1
InChIInChI=1S/C9H12O4S2/c10-15(11,14)13-8-4-7-12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,14)
InChIKeyVWPSSDZCEJYPFP-UHFFFAOYSA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-phenoxydecane-1-sulfonic acid
CID 58984193
azane;pentoxybenzene;sulfuric acid
CID 173020031
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
oxo-phenyl-(3-phenylsulfonothioyloxypropoxy)-sulfanylidene-λ6-sulfane
CID 142626649
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
2-phenoxyethanesulfonamide
CID 54595861
phenoxymethylbenzene;sulfuric acid
CID 68982967
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
azane;dodecoxybenzene;oxirane;sulfuric acid
CID 174520551
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane?
The IUPAC name of hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane (CID 54414748) is hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane.
What is the SMILES notation for hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane?
The canonical SMILES for hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane is O=S(O)(=S)OCCCOc1ccccc1.
What is the InChIKey of hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane?
The InChIKey is VWPSSDZCEJYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c10-15(11,14)13-8-4-7-12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,14).
What are the key properties of hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane?
hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane has a molecular weight of 248.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 54414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).