2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one

C15H26OS2 — CID 11000667

IUPAC2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one
SMILESCSC(SC)=C1CCCCCCCCCCC1=O
InChIInChI=1S/C15H26OS2/c1-17-15(18-2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h3-12H2,1-2H3
InChIKeyUCZQTTRTUAHQIL-UHFFFAOYSA-N
MW286.51 g/mol
LogP5.41
Rot. Bonds2

About 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one

2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one (PubChem CID 11000667) has the molecular formula C15H26OS2 and a molecular weight of 286.51 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one
PubChem CID11000667
Molecular FormulaC15H26OS2
Molecular Weight286.51 g/mol
Exact Mass286.14
IUPAC Name2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one
SMILESCSC(SC)=C1CCCCCCCCCCC1=O
InChIInChI=1S/C15H26OS2/c1-17-15(18-2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h3-12H2,1-2H3
InChIKeyUCZQTTRTUAHQIL-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one (CID 11000667) is 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one is CSC(SC)=C1CCCCCCCCCCC1=O.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one?
The InChIKey is UCZQTTRTUAHQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS2/c1-17-15(18-2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h3-12H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one?
2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one has a molecular weight of 286.51 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]cyclododecan-1-one is sourced from PubChem (CID 11000667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).