3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid

C8H10O4S — CID 54108526

IUPAC3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid
SMILESCC(=CSC=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4S/c1-5(7(9)10)3-13-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyNFKYMIFIUFBHJU-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.70
Rot. Bonds4

About 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid

3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid (PubChem CID 54108526) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid
PubChem CID54108526
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid
SMILESCC(=CSC=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4S/c1-5(7(9)10)3-13-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyNFKYMIFIUFBHJU-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-3-methylsulfanylprop-2-enoic acid
CID 23365065
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
3-(4-chlorophenyl)sulfanyl-2-methylprop-2-enoic acid
CID 67544377
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
methane;2-methyl-3-silylprop-2-enoic acid
CID 173490193
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid (CID 54108526) is 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid is CC(=CSC=C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid?
The InChIKey is NFKYMIFIUFBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-5(7(9)10)3-13-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid?
3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid has a molecular weight of 202.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 54108526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).