11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione

C17H29NO2S — CID 58371214

IUPAC11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione
SMILESCC(C)CCCCCC(=O)CCCC(=O)N1CCCC1=S
InChIInChI=1S/C17H29NO2S/c1-14(2)8-4-3-5-9-15(19)10-6-11-16(20)18-13-7-12-17(18)21/h14H,3-13H2,1-2H3
InChIKeyMCVXDLNBWHBJLT-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.28
Rot. Bonds10

About 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione

11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione (PubChem CID 58371214) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione.

Molecular Properties

Compound Name11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione
PubChem CID58371214
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione
SMILESCC(C)CCCCCC(=O)CCCC(=O)N1CCCC1=S
InChIInChI=1S/C17H29NO2S/c1-14(2)8-4-3-5-9-15(19)10-6-11-16(20)18-13-7-12-17(18)21/h14H,3-13H2,1-2H3
InChIKeyMCVXDLNBWHBJLT-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,16-dimethylheptadecan-6-one
CID 158111781
14-methylpentadecane-2,8-dione
CID 159096890
35-methylhexatriacontan-18-one
CID 154265958
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
1-(6-methylheptanoyl)piperidin-3-one
CID 115277157
11-methyldodecanethioic S-acid
CID 172636050
2-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)propan-1-one
CID 14166864
2-methylundecan-6-one
CID 86122551
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
5-phenyl-1-(2-sulfanylideneazepan-1-yl)pentan-1-one
CID 102154946
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione?
The IUPAC name of 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione (CID 58371214) is 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione.
What is the SMILES notation for 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione?
The canonical SMILES for 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione is CC(C)CCCCCC(=O)CCCC(=O)N1CCCC1=S.
What is the InChIKey of 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione?
The InChIKey is MCVXDLNBWHBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-14(2)8-4-3-5-9-15(19)10-6-11-16(20)18-13-7-12-17(18)21/h14H,3-13H2,1-2H3.
What are the key properties of 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione?
11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione has a molecular weight of 311.49 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione is sourced from PubChem (CID 58371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).