4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid

C24H32O4S2 — CID 158882439

IUPAC4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
SMILESCOC(CCSc1ccccc1)CC(C)=O.O=C(O)CCCCSc1ccccc1
InChIInChI=1S/C13H18O2S.C11H14O2S/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h3-7,12H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyJDEQOBHXEQTVDN-UHFFFAOYSA-N
MW448.65 g/mol
LogP6.20
Rot. Bonds13

About 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid

4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid (PubChem CID 158882439) has the molecular formula C24H32O4S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
PubChem CID158882439
Molecular FormulaC24H32O4S2
Molecular Weight448.65 g/mol
Exact Mass448.17
IUPAC Name4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
SMILESCOC(CCSc1ccccc1)CC(C)=O.O=C(O)CCCCSc1ccccc1
InChIInChI=1S/C13H18O2S.C11H14O2S/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h3-7,12H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyJDEQOBHXEQTVDN-UHFFFAOYSA-N
XLogP6.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
CID 159745367
11-phenylsulfanylundecanoic acid
CID 4109674
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
5-methoxy-1-phenyloctane-1,7-dione
CID 20762304
3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 103152885
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
CID 43794030
6-(benzenesulfinyl)-4-methoxyhexan-2-one
CID 23531610
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid?
The IUPAC name of 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid (CID 158882439) is 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid?
The canonical SMILES for 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid is COC(CCSc1ccccc1)CC(C)=O.O=C(O)CCCCSc1ccccc1.
What is the InChIKey of 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid?
The InChIKey is JDEQOBHXEQTVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.C11H14O2S/c1-11(14)10-12(15-2)8-9-16-13-6-4-3-5-7-13;12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h3-7,12H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2,(H,12,13).
What are the key properties of 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid?
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid has a molecular weight of 448.65 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 158882439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).