5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one

C20H32O2S — CID 134874868

IUPAC5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)CC
InChIInChI=1S/C20H32O2S/c1-5-7-8-12-15-19(23-17-13-10-9-11-14-17)20(22-4)16(3)18(21)6-2/h9-11,13-14,16,19-20H,5-8,12,15H2,1-4H3
InChIKeyNMBOHPOYZXODEP-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.75
Rot. Bonds12

About 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one

5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one (PubChem CID 134874868) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one.

Molecular Properties

Compound Name5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
PubChem CID134874868
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)CC
InChIInChI=1S/C20H32O2S/c1-5-7-8-12-15-19(23-17-13-10-9-11-14-17)20(22-4)16(3)18(21)6-2/h9-11,13-14,16,19-20H,5-8,12,15H2,1-4H3
InChIKeyNMBOHPOYZXODEP-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
6-(Ethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008286
6-(Ethoxymethyl)-4-isopropyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008289
4-Cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008290
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one?
The IUPAC name of 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one (CID 134874868) is 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one.
What is the SMILES notation for 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one?
The canonical SMILES for 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one is CCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)CC.
What is the InChIKey of 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one?
The InChIKey is NMBOHPOYZXODEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-5-7-8-12-15-19(23-17-13-10-9-11-14-17)20(22-4)16(3)18(21)6-2/h9-11,13-14,16,19-20H,5-8,12,15H2,1-4H3.
What are the key properties of 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one?
5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one has a molecular weight of 336.54 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-6-phenylsulfanyldodecan-3-one is sourced from PubChem (CID 134874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).