4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one

C19H30O2S — CID 134875146

IUPAC4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(C)=O
InChIInChI=1S/C19H30O2S/c1-5-6-7-11-14-18(19(21-4)15(2)16(3)20)22-17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3
InChIKeyMMLTTZAQYLDBQM-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.36
Rot. Bonds11

About 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one

4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one (PubChem CID 134875146) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one
PubChem CID134875146
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(C)=O
InChIInChI=1S/C19H30O2S/c1-5-6-7-11-14-18(19(21-4)15(2)16(3)20)22-17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3
InChIKeyMMLTTZAQYLDBQM-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.36
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-Methyl-5-phenylsulfanyl-6-(propoxymethyl)cyclohex-4-ene-1,3-dione
CID 3008248
6-(Butoxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008249
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-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008284
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
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one?
The IUPAC name of 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one (CID 134875146) is 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one?
The canonical SMILES for 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one is CCCCCCC(Sc1ccccc1)C(OC)C(C)C(C)=O.
What is the InChIKey of 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one?
The InChIKey is MMLTTZAQYLDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-5-6-7-11-14-18(19(21-4)15(2)16(3)20)22-17-12-9-8-10-13-17/h8-10,12-13,15,18-19H,5-7,11,14H2,1-4H3.
What are the key properties of 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one?
4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one has a molecular weight of 322.51 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-5-phenylsulfanylundecan-2-one is sourced from PubChem (CID 134875146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).