methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate

C11H20O2S — CID 107746461

IUPACmethyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate
SMILESCOC(=O)C(C)=CCSCCC(C)C
InChIInChI=1S/C11H20O2S/c1-9(2)5-7-14-8-6-10(3)11(12)13-4/h6,9H,5,7-8H2,1-4H3
InChIKeySHNHREPDXJBLSH-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.88
Rot. Bonds6

About methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate

methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate (PubChem CID 107746461) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate
PubChem CID107746461
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate
SMILESCOC(=O)C(C)=CCSCCC(C)C
InChIInChI=1S/C11H20O2S/c1-9(2)5-7-14-8-6-10(3)11(12)13-4/h6,9H,5,7-8H2,1-4H3
InChIKeySHNHREPDXJBLSH-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
CID 77135433
methyl (E)-2,6,10,14-tetramethylpentadec-2-enoate
CID 101242201
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
CID 104922731
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
CID 103288021
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl 2-ethyl-4-propylsulfanylbut-2-enoate
CID 77101699
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
CID 77075953
methyl 4-[butan-2-yl(methyl)amino]-2-methylbut-2-enoate
CID 77076417

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate (CID 107746461) is methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate is COC(=O)C(C)=CCSCCC(C)C.
What is the InChIKey of methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate?
The InChIKey is SHNHREPDXJBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-9(2)5-7-14-8-6-10(3)11(12)13-4/h6,9H,5,7-8H2,1-4H3.
What are the key properties of methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate?
methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate has a molecular weight of 216.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate is sourced from PubChem (CID 107746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).