methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate

C9H14O2S — CID 143727969

IUPACmethyl 2-pent-1-en-2-ylsulfanylprop-2-enoate
SMILESC=C(CCC)SC(=C)C(=O)OC
InChIInChI=1S/C9H14O2S/c1-5-6-7(2)12-8(3)9(10)11-4/h2-3,5-6H2,1,4H3
InChIKeyFWZPKYYDYIKNEQ-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.72
Rot. Bonds5

About methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate

methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate (PubChem CID 143727969) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-pent-1-en-2-ylsulfanylprop-2-enoate
PubChem CID143727969
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 2-pent-1-en-2-ylsulfanylprop-2-enoate
SMILESC=C(CCC)SC(=C)C(=O)OC
InChIInChI=1S/C9H14O2S/c1-5-6-7(2)12-8(3)9(10)11-4/h2-3,5-6H2,1,4H3
InChIKeyFWZPKYYDYIKNEQ-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-pent-1-en-2-ylsulfanylbut-2-enoate
CID 143552485
methyl 2-ethylsulfanylprop-2-enoate
CID 14912192
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
CID 156594935
CID 156594935
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 3-hydroxy-2-methylidene-3-propylhexanoate
CID 14006518
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459

Frequently Asked Questions

What is the IUPAC name of methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate?
The IUPAC name of methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate (CID 143727969) is methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate.
What is the SMILES notation for methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate?
The canonical SMILES for methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate is C=C(CCC)SC(=C)C(=O)OC.
What is the InChIKey of methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate?
The InChIKey is FWZPKYYDYIKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-5-6-7(2)12-8(3)9(10)11-4/h2-3,5-6H2,1,4H3.
What are the key properties of methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate?
methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate has a molecular weight of 186.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pent-1-en-2-ylsulfanylprop-2-enoate is sourced from PubChem (CID 143727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).