1-methylsulfanyltridecan-3-one

C14H28OS — CID 105091587

IUPAC1-methylsulfanyltridecan-3-one
SMILESCCCCCCCCCCC(=O)CCSC
InChIInChI=1S/C14H28OS/c1-3-4-5-6-7-8-9-10-11-14(15)12-13-16-2/h3-13H2,1-2H3
InChIKeyICQGROHOTRCENA-UHFFFAOYSA-N
MW244.44 g/mol
LogP4.84
Rot. Bonds12

About 1-methylsulfanyltridecan-3-one

1-methylsulfanyltridecan-3-one (PubChem CID 105091587) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 1-methylsulfanyltridecan-3-one.

Molecular Properties

Compound Name1-methylsulfanyltridecan-3-one
PubChem CID105091587
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name1-methylsulfanyltridecan-3-one
SMILESCCCCCCCCCCC(=O)CCSC
InChIInChI=1S/C14H28OS/c1-3-4-5-6-7-8-9-10-11-14(15)12-13-16-2/h3-13H2,1-2H3
InChIKeyICQGROHOTRCENA-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 54.84
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

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyltridecan-3-one?
The IUPAC name of 1-methylsulfanyltridecan-3-one (CID 105091587) is 1-methylsulfanyltridecan-3-one.
What is the SMILES notation for 1-methylsulfanyltridecan-3-one?
The canonical SMILES for 1-methylsulfanyltridecan-3-one is CCCCCCCCCCC(=O)CCSC.
What is the InChIKey of 1-methylsulfanyltridecan-3-one?
The InChIKey is ICQGROHOTRCENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-3-4-5-6-7-8-9-10-11-14(15)12-13-16-2/h3-13H2,1-2H3.
What are the key properties of 1-methylsulfanyltridecan-3-one?
1-methylsulfanyltridecan-3-one has a molecular weight of 244.44 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyltridecan-3-one is sourced from PubChem (CID 105091587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).