3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one

C24H44O4S3 — CID 167659364

IUPAC3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one
SMILESCCOC(CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O
InChIInChI=1S/C24H44O4S3/c1-8-28-24(12-9-15-29-21(5)18(2)25,13-10-16-30-22(6)19(3)26)14-11-17-31-23(7)20(4)27/h21-23H,8-17H2,1-7H3
InChIKeyFFWFIHFUIJJWQE-UHFFFAOYSA-N
MW492.81 g/mol
LogP6.23
Rot. Bonds20

About 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one

3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one (PubChem CID 167659364) has the molecular formula C24H44O4S3 and a molecular weight of 492.81 g/mol. Its IUPAC name is 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one
PubChem CID167659364
Molecular FormulaC24H44O4S3
Molecular Weight492.81 g/mol
Exact Mass492.24
IUPAC Name3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one
SMILESCCOC(CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O
InChIInChI=1S/C24H44O4S3/c1-8-28-24(12-9-15-29-21(5)18(2)25,13-10-16-30-22(6)19(3)26)14-11-17-31-23(7)20(4)27/h21-23H,8-17H2,1-7H3
InChIKeyFFWFIHFUIJJWQE-UHFFFAOYSA-N
XLogP6.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one
CID 167556877
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
3-[4-[3-[1,7-bis(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptan-4-yl]oxypropoxy]-7-(3-sulfanylbutan-2-ylsulfanyl)-4-[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutane-2-thiol
CID 167657511
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
2-dotriacontylsulfanylpropanoic acid
CID 175148208
5-butylnonan-5-yl methyl carbonate
CID 141441033
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
methyl 2-(2-butylsulfanylpropanoylamino)acetate
CID 134037889
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one?
The IUPAC name of 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one (CID 167659364) is 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one.
What is the SMILES notation for 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one?
The canonical SMILES for 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one is CCOC(CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O.
What is the InChIKey of 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one?
The InChIKey is FFWFIHFUIJJWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4S3/c1-8-28-24(12-9-15-29-21(5)18(2)25,13-10-16-30-22(6)19(3)26)14-11-17-31-23(7)20(4)27/h21-23H,8-17H2,1-7H3.
What are the key properties of 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one?
3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one has a molecular weight of 492.81 g/mol, XLogP of 6.23, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one is sourced from PubChem (CID 167659364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).