5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one

C22H36O2S — CID 134874869

IUPAC5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C22H36O2S/c1-7-8-9-13-16-19(25-18-14-11-10-12-15-18)20(24-6)17(2)21(23)22(3,4)5/h10-12,14-15,17,19-20H,7-9,13,16H2,1-6H3
InChIKeyDLVKWRVLHKEFNO-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.38
Rot. Bonds11

About 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one

5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one (PubChem CID 134874869) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one.

Molecular Properties

Compound Name5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
PubChem CID134874869
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
SMILESCCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C22H36O2S/c1-7-8-9-13-16-19(25-18-14-11-10-12-15-18)20(24-6)17(2)21(23)22(3,4)5/h10-12,14-15,17,19-20H,7-9,13,16H2,1-6H3
InChIKeyDLVKWRVLHKEFNO-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.38
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

(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
2-phenylsulfanyltetradecanoic acid
CID 15555175
tert-butyl N-[(3R,4S,5S)-1-cyano-3-methoxy-5-phenylsulfanyldecan-4-yl]carbamate
CID 102485720
2-phenylsulfanylheptanoic acid
CID 57359587
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
pentadecan-3-ylsulfanylbenzene
CID 22237783
(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 7026339
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
methyl 2-phenylsulfanylhexanoate
CID 12957041
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol
CID 71322473

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one?
The IUPAC name of 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one (CID 134874869) is 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one.
What is the SMILES notation for 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one?
The canonical SMILES for 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one is CCCCCCC(Sc1ccccc1)C(OC)C(C)C(=O)C(C)(C)C.
What is the InChIKey of 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one?
The InChIKey is DLVKWRVLHKEFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-7-8-9-13-16-19(25-18-14-11-10-12-15-18)20(24-6)17(2)21(23)22(3,4)5/h10-12,14-15,17,19-20H,7-9,13,16H2,1-6H3.
What are the key properties of 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one?
5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one has a molecular weight of 364.60 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one is sourced from PubChem (CID 134874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).