2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid

C10H16O4S — CID 77101369

IUPAC2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSCCC(=O)OC)C(=O)O
InChIInChI=1S/C10H16O4S/c1-3-8(10(12)13)4-6-15-7-5-9(11)14-2/h4H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyNCIGBOKSCDNEFJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.70
Rot. Bonds7

About 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid

2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid (PubChem CID 77101369) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
PubChem CID77101369
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSCCC(=O)OC)C(=O)O
InChIInChI=1S/C10H16O4S/c1-3-8(10(12)13)4-6-15-7-5-9(11)14-2/h4H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyNCIGBOKSCDNEFJ-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
CID 77102052
2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
CID 107775852
4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
CID 77100829
methyl 2-ethyl-4-propylsulfanylbut-2-enoate
CID 77101699
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate
CID 13463980
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid (CID 77101369) is 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid is CCC(=CCSCCC(=O)OC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid?
The InChIKey is NCIGBOKSCDNEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-3-8(10(12)13)4-6-15-7-5-9(11)14-2/h4H,3,5-7H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid?
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid has a molecular weight of 232.30 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 77101369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).