methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate

C12H12O2S — CID 162854098

IUPACmethyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
SMILESCOC(=O)C=CC#CC=C=C=C(C)SC
InChIInChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8?,11-5+
InChIKeyPPIGBNGNZIHMKM-IIXAQNBJSA-N
MW220.29 g/mol
LogP2.30
Rot. Bonds2

About methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate

methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate (PubChem CID 162854098) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate.

Molecular Properties

Compound Namemethyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
PubChem CID162854098
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
SMILESCOC(=O)C=CC#CC=C=C=C(C)SC
InChIInChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8?,11-5+
InChIKeyPPIGBNGNZIHMKM-IIXAQNBJSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

trans-Dehydromatricaria ester
CID 5281146
2-Decene-4,6,8-triynoic acid, methyl ester, (Z)-
CID 5281309
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Methyl 2-decene-4,6,8-triynoate
CID 75958
Bohlmann K4211
CID 5458644
methyl (E)-oct-2-en-4,6-diynoate
CID 14779621
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
Methyl oct-2-en-4,6-diynoate
CID 86160700
methyl (2Z,4E)-5-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 92339750
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 101417343
methyl (2E,4Z)-4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 101417344
methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 101417345

Frequently Asked Questions

What is the IUPAC name of methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate?
The IUPAC name of methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate (CID 162854098) is methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate.
What is the SMILES notation for methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate?
The canonical SMILES for methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate is COC(=O)C=CC#CC=C=C=C(C)SC.
What is the InChIKey of methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate?
The InChIKey is PPIGBNGNZIHMKM-IIXAQNBJSA-N. The full InChI is InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8?,11-5+.
What are the key properties of methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate?
methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate has a molecular weight of 220.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate is sourced from PubChem (CID 162854098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).