2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid

C10H18O3S — CID 77102052

IUPAC2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
SMILESCCC(=CCSCCCOC)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-9(10(11)12)5-8-14-7-4-6-13-2/h5H,3-4,6-8H2,1-2H3,(H,11,12)
InChIKeySRRPOOUELKNKMX-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.18
Rot. Bonds8

About 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid

2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid (PubChem CID 77102052) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
PubChem CID77102052
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
SMILESCCC(=CCSCCCOC)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-9(10(11)12)5-8-14-7-4-6-13-2/h5H,3-4,6-8H2,1-2H3,(H,11,12)
InChIKeySRRPOOUELKNKMX-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid (CID 77102052) is 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid is CCC(=CCSCCCOC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid?
The InChIKey is SRRPOOUELKNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-9(10(11)12)5-8-14-7-4-6-13-2/h5H,3-4,6-8H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid?
2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid is sourced from PubChem (CID 77102052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).