5-ethylsulfanyl-2-methylpent-2-enoic acid

C8H14O2S — CID 57201465

IUPAC5-ethylsulfanyl-2-methylpent-2-enoic acid
SMILESCCSCCC=C(C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)
InChIKeyCTVBZJOQOVVFHB-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds5

About 5-ethylsulfanyl-2-methylpent-2-enoic acid

5-ethylsulfanyl-2-methylpent-2-enoic acid (PubChem CID 57201465) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2-methylpent-2-enoic acid
PubChem CID57201465
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name5-ethylsulfanyl-2-methylpent-2-enoic acid
SMILESCCSCCC=C(C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)
InChIKeyCTVBZJOQOVVFHB-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methylsulfanylethyl 5-ethylsulfanyl-2-methylpent-2-enoate
CID 91412042
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methylhentriacont-2-enoic acid
CID 141160211
(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
CID 87164538
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398
CID 158703292
CID 158703292
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-methylpent-2-enoic acid?
The IUPAC name of 5-ethylsulfanyl-2-methylpent-2-enoic acid (CID 57201465) is 5-ethylsulfanyl-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-ethylsulfanyl-2-methylpent-2-enoic acid?
The canonical SMILES for 5-ethylsulfanyl-2-methylpent-2-enoic acid is CCSCCC=C(C)C(=O)O.
What is the InChIKey of 5-ethylsulfanyl-2-methylpent-2-enoic acid?
The InChIKey is CTVBZJOQOVVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-11-6-4-5-7(2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10).
What are the key properties of 5-ethylsulfanyl-2-methylpent-2-enoic acid?
5-ethylsulfanyl-2-methylpent-2-enoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-methylpent-2-enoic acid is sourced from PubChem (CID 57201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).