1-methylsulfanyldodecane;undecan-2-one

C24H50OS — CID 159667099

IUPAC1-methylsulfanyldodecane;undecan-2-one
SMILESCCCCCCCCCC(C)=O.CCCCCCCCCCCCSC
InChIInChI=1S/C13H28S.C11H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-3-4-5-6-7-8-9-10-11(2)12/h3-13H2,1-2H3;3-10H2,1-2H3
InChIKeyMTNVYCKNOGGEOP-UHFFFAOYSA-N
MW386.73 g/mol
LogP8.99
Rot. Bonds19

About 1-methylsulfanyldodecane;undecan-2-one

1-methylsulfanyldodecane;undecan-2-one (PubChem CID 159667099) has the molecular formula C24H50OS and a molecular weight of 386.73 g/mol. Its IUPAC name is 1-methylsulfanyldodecane;undecan-2-one.

Molecular Properties

Compound Name1-methylsulfanyldodecane;undecan-2-one
PubChem CID159667099
Molecular FormulaC24H50OS
Molecular Weight386.73 g/mol
Exact Mass386.36
IUPAC Name1-methylsulfanyldodecane;undecan-2-one
SMILESCCCCCCCCCC(C)=O.CCCCCCCCCCCCSC
InChIInChI=1S/C13H28S.C11H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-3-4-5-6-7-8-9-10-11(2)12/h3-13H2,1-2H3;3-10H2,1-2H3
InChIKeyMTNVYCKNOGGEOP-UHFFFAOYSA-N
XLogP8.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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nonan-2-one
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docosan-2-one
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nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
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formaldehyde;octan-2-one
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sodium;ethane;heptadecan-2-one
CID 167668217

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyldodecane;undecan-2-one?
The IUPAC name of 1-methylsulfanyldodecane;undecan-2-one (CID 159667099) is 1-methylsulfanyldodecane;undecan-2-one.
What is the SMILES notation for 1-methylsulfanyldodecane;undecan-2-one?
The canonical SMILES for 1-methylsulfanyldodecane;undecan-2-one is CCCCCCCCCC(C)=O.CCCCCCCCCCCCSC.
What is the InChIKey of 1-methylsulfanyldodecane;undecan-2-one?
The InChIKey is MTNVYCKNOGGEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S.C11H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-3-4-5-6-7-8-9-10-11(2)12/h3-13H2,1-2H3;3-10H2,1-2H3.
What are the key properties of 1-methylsulfanyldodecane;undecan-2-one?
1-methylsulfanyldodecane;undecan-2-one has a molecular weight of 386.73 g/mol, XLogP of 8.99, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyldodecane;undecan-2-one is sourced from PubChem (CID 159667099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).