(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid

C8H14O2S — CID 107746239

IUPAC(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
SMILESCC(C)C(C)S/C=C/C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)7(3)11-5-4-8(9)10/h4-7H,1-3H3,(H,9,10)/b5-4+
InChIKeyHVJQILHIAPPNBM-SNAWJCMRSA-N
MW174.26 g/mol
LogP2.36
Rot. Bonds4

About (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid

(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid (PubChem CID 107746239) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
PubChem CID107746239
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
SMILESCC(C)C(C)S/C=C/C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)7(3)11-5-4-8(9)10/h4-7H,1-3H3,(H,9,10)/b5-4+
InChIKeyHVJQILHIAPPNBM-SNAWJCMRSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
(Z)-3-acetylsulfanylprop-2-enoic acid
CID 86746379
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
(2S,3S)-2-amino-3-[(Z)-2-aminoethenyl]sulfanylbutanoic acid
CID 87096037
(2S)-2-amino-3-(2-aminoethenylsulfanyl)butanoic acid
CID 149432277
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(E)-N-phenyl-3-propan-2-ylsulfanylprop-2-enamide
CID 69128150
but-2-enedioic acid;propan-2-ylhydrazine
CID 159437299
but-2-enedioic acid;propane-1,2-diol
CID 71366935
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid (CID 107746239) is (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid is CC(C)C(C)S/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid?
The InChIKey is HVJQILHIAPPNBM-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)7(3)11-5-4-8(9)10/h4-7H,1-3H3,(H,9,10)/b5-4+.
What are the key properties of (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid?
(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 107746239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).