13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione

C20H38O4S2 — CID 159028001

IUPAC13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione
SMILESCC(C)CCC(=O)CCCCCC(=O)CCCSCCS(=O)(=O)C(C)C
InChIInChI=1S/C20H38O4S2/c1-17(2)12-13-20(22)10-7-5-6-9-19(21)11-8-14-25-15-16-26(23,24)18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyNYWCCXXJIQVMQM-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.85
Rot. Bonds17

About 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione

13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione (PubChem CID 159028001) has the molecular formula C20H38O4S2 and a molecular weight of 406.65 g/mol. Its IUPAC name is 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione.

Molecular Properties

Compound Name13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione
PubChem CID159028001
Molecular FormulaC20H38O4S2
Molecular Weight406.65 g/mol
Exact Mass406.22
IUPAC Name13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione
SMILESCC(C)CCC(=O)CCCCCC(=O)CCCSCCS(=O)(=O)C(C)C
InChIInChI=1S/C20H38O4S2/c1-17(2)12-13-20(22)10-7-5-6-9-19(21)11-8-14-25-15-16-26(23,24)18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyNYWCCXXJIQVMQM-UHFFFAOYSA-N
XLogP4.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
2-methyltetradecan-5-one
CID 19931308
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
CID 157489450
2,16-dimethylheptadecan-6-one
CID 158111781
1-bromo-7-methyloctan-4-one
CID 106798810
1-[di(propan-2-yl)amino]-7-methyloctan-4-one
CID 161012016
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
35-methylhexatriacontan-18-one
CID 154265958
14-methylpentadecane-2,8-dione
CID 159096890
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
1-morpholin-4-yl-10-propan-2-ylsulfonyldecan-5-one
CID 58144026
11-methyldodecanethioic S-acid
CID 172636050

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione?
The IUPAC name of 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione (CID 159028001) is 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione.
What is the SMILES notation for 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione?
The canonical SMILES for 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione is CC(C)CCC(=O)CCCCCC(=O)CCCSCCS(=O)(=O)C(C)C.
What is the InChIKey of 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione?
The InChIKey is NYWCCXXJIQVMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S2/c1-17(2)12-13-20(22)10-7-5-6-9-19(21)11-8-14-25-15-16-26(23,24)18(3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione?
13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione has a molecular weight of 406.65 g/mol, XLogP of 4.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione is sourced from PubChem (CID 159028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).