[(3R)-undec-1-yn-3-yl] methanesulfinate

C12H22O2S — CID 134884953

IUPAC[(3R)-undec-1-yn-3-yl] methanesulfinate
SMILESC#C[C@@H](CCCCCCCC)OS(C)=O
InChIInChI=1S/C12H22O2S/c1-4-6-7-8-9-10-11-12(5-2)14-15(3)13/h2,12H,4,6-11H2,1,3H3/t12-,15?/m0/s1
InChIKeyPLJCRFINVLLVEC-SFVWDYPZSA-N
MW230.37 g/mol
LogP3.05
Rot. Bonds9

About [(3R)-undec-1-yn-3-yl] methanesulfinate

[(3R)-undec-1-yn-3-yl] methanesulfinate (PubChem CID 134884953) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is [(3R)-undec-1-yn-3-yl] methanesulfinate.

Molecular Properties

Compound Name[(3R)-undec-1-yn-3-yl] methanesulfinate
PubChem CID134884953
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name[(3R)-undec-1-yn-3-yl] methanesulfinate
SMILESC#C[C@@H](CCCCCCCC)OS(C)=O
InChIInChI=1S/C12H22O2S/c1-4-6-7-8-9-10-11-12(5-2)14-15(3)13/h2,12H,4,6-11H2,1,3H3/t12-,15?/m0/s1
InChIKeyPLJCRFINVLLVEC-SFVWDYPZSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.05
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 [(3R)-undec-1-yn-3-yl] methanesulfinate 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 [(3R)-undec-1-yn-3-yl] methanesulfinate?
The IUPAC name of [(3R)-undec-1-yn-3-yl] methanesulfinate (CID 134884953) is [(3R)-undec-1-yn-3-yl] methanesulfinate.
What is the SMILES notation for [(3R)-undec-1-yn-3-yl] methanesulfinate?
The canonical SMILES for [(3R)-undec-1-yn-3-yl] methanesulfinate is C#C[C@@H](CCCCCCCC)OS(C)=O.
What is the InChIKey of [(3R)-undec-1-yn-3-yl] methanesulfinate?
The InChIKey is PLJCRFINVLLVEC-SFVWDYPZSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-6-7-8-9-10-11-12(5-2)14-15(3)13/h2,12H,4,6-11H2,1,3H3/t12-,15?/m0/s1.
What are the key properties of [(3R)-undec-1-yn-3-yl] methanesulfinate?
[(3R)-undec-1-yn-3-yl] methanesulfinate has a molecular weight of 230.37 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-undec-1-yn-3-yl] methanesulfinate is sourced from PubChem (CID 134884953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).