lithium methyl (E)-4-methylsulfanylbut-2-enoate

C6H9LiO2S — CID 134976042

IUPAClithium methyl (E)-4-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C/[CH-]SC.[Li+]
InChIInChI=1S/C6H9O2S.Li/c1-8-6(7)4-3-5-9-2;/h3-5H,1-2H3;/q-1;+1/b4-3+;
InChIKeyPRXXGCKARYALDO-BJILWQEISA-N
MW152.14 g/mol
LogP-1.76
Rot. Bonds3

About lithium methyl (E)-4-methylsulfanylbut-2-enoate

lithium methyl (E)-4-methylsulfanylbut-2-enoate (PubChem CID 134976042) has the molecular formula C6H9LiO2S and a molecular weight of 152.14 g/mol. Its IUPAC name is lithium methyl (E)-4-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Namelithium methyl (E)-4-methylsulfanylbut-2-enoate
PubChem CID134976042
Molecular FormulaC6H9LiO2S
Molecular Weight152.14 g/mol
Exact Mass152.05
IUPAC Namelithium methyl (E)-4-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C/[CH-]SC.[Li+]
InChIInChI=1S/C6H9O2S.Li/c1-8-6(7)4-3-5-9-2;/h3-5H,1-2H3;/q-1;+1/b4-3+;
InChIKeyPRXXGCKARYALDO-BJILWQEISA-N
XLogP-1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
Bohlmann K4211
CID 5458644
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
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
Methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
CID 162854098
Methyl 7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 162924813
Methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 162997947

Frequently Asked Questions

What is the IUPAC name of lithium methyl (E)-4-methylsulfanylbut-2-enoate?
The IUPAC name of lithium methyl (E)-4-methylsulfanylbut-2-enoate (CID 134976042) is lithium methyl (E)-4-methylsulfanylbut-2-enoate.
What is the SMILES notation for lithium methyl (E)-4-methylsulfanylbut-2-enoate?
The canonical SMILES for lithium methyl (E)-4-methylsulfanylbut-2-enoate is COC(=O)/C=C/[CH-]SC.[Li+].
What is the InChIKey of lithium methyl (E)-4-methylsulfanylbut-2-enoate?
The InChIKey is PRXXGCKARYALDO-BJILWQEISA-N. The full InChI is InChI=1S/C6H9O2S.Li/c1-8-6(7)4-3-5-9-2;/h3-5H,1-2H3;/q-1;+1/b4-3+;.
What are the key properties of lithium methyl (E)-4-methylsulfanylbut-2-enoate?
lithium methyl (E)-4-methylsulfanylbut-2-enoate has a molecular weight of 152.14 g/mol, XLogP of -1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methyl (E)-4-methylsulfanylbut-2-enoate is sourced from PubChem (CID 134976042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).