5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne

C14H22S2 — CID 91122454

IUPAC5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne
SMILESC#CCC(SC)C(C)C#CCCCCSC
InChIInChI=1S/C14H22S2/c1-5-10-14(16-4)13(2)11-8-6-7-9-12-15-3/h1,13-14H,6-7,9-10,12H2,2-4H3
InChIKeyMFCKYUCWHFZWMH-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.91
Rot. Bonds7

About 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne

5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne (PubChem CID 91122454) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne.

Molecular Properties

Compound Name5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne
PubChem CID91122454
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne
SMILESC#CCC(SC)C(C)C#CCCCCSC
InChIInChI=1S/C14H22S2/c1-5-10-14(16-4)13(2)11-8-6-7-9-12-15-3/h1,13-14H,6-7,9-10,12H2,2-4H3
InChIKeyMFCKYUCWHFZWMH-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne 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 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne?
The IUPAC name of 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne (CID 91122454) is 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne.
What is the SMILES notation for 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne?
The canonical SMILES for 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne is C#CCC(SC)C(C)C#CCCCCSC.
What is the InChIKey of 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne?
The InChIKey is MFCKYUCWHFZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-5-10-14(16-4)13(2)11-8-6-7-9-12-15-3/h1,13-14H,6-7,9-10,12H2,2-4H3.
What are the key properties of 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne?
5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne has a molecular weight of 254.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne is sourced from PubChem (CID 91122454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).