methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate

C12H12O2S — CID 86006055

IUPACmethyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
SMILESCC#CC#CC=C(C=CC(=O)OC)SC
InChIInChI=1S/C12H12O2S/c1-4-5-6-7-8-11(15-3)9-10-12(13)14-2/h8-10H,1-3H3
InChIKeyLZYZKEGERRGNAU-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate

methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate (PubChem CID 86006055) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
PubChem CID86006055
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
SMILESCC#CC#CC=C(C=CC(=O)OC)SC
InChIInChI=1S/C12H12O2S/c1-4-5-6-7-8-11(15-3)9-10-12(13)14-2/h8-10H,1-3H3
InChIKeyLZYZKEGERRGNAU-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate?
The IUPAC name of methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate (CID 86006055) is methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate.
What is the SMILES notation for methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate?
The canonical SMILES for methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate is CC#CC#CC=C(C=CC(=O)OC)SC.
What is the InChIKey of methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate?
The InChIKey is LZYZKEGERRGNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-4-5-6-7-8-11(15-3)9-10-12(13)14-2/h8-10H,1-3H3.
What are the key properties of methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate?
methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate has a molecular weight of 220.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate is sourced from PubChem (CID 86006055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).