2-methylsulfanylcyclododecan-1-one

C13H24OS — CID 12771993

IUPAC2-methylsulfanylcyclododecan-1-one
SMILESCSC1CCCCCCCCCCC1=O
InChIInChI=1S/C13H24OS/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h13H,2-11H2,1H3
InChIKeyMHLIPKJQDHTIQD-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.20
Rot. Bonds1

About 2-methylsulfanylcyclododecan-1-one

2-methylsulfanylcyclododecan-1-one (PubChem CID 12771993) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-methylsulfanylcyclododecan-1-one.

Molecular Properties

Compound Name2-methylsulfanylcyclododecan-1-one
PubChem CID12771993
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-methylsulfanylcyclododecan-1-one
SMILESCSC1CCCCCCCCCCC1=O
InChIInChI=1S/C13H24OS/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h13H,2-11H2,1H3
InChIKeyMHLIPKJQDHTIQD-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcyclododecan-1-one?
The IUPAC name of 2-methylsulfanylcyclododecan-1-one (CID 12771993) is 2-methylsulfanylcyclododecan-1-one.
What is the SMILES notation for 2-methylsulfanylcyclododecan-1-one?
The canonical SMILES for 2-methylsulfanylcyclododecan-1-one is CSC1CCCCCCCCCCC1=O.
What is the InChIKey of 2-methylsulfanylcyclododecan-1-one?
The InChIKey is MHLIPKJQDHTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h13H,2-11H2,1H3.
What are the key properties of 2-methylsulfanylcyclododecan-1-one?
2-methylsulfanylcyclododecan-1-one has a molecular weight of 228.40 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclododecan-1-one is sourced from PubChem (CID 12771993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).