(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid

C8H14O2S — CID 22921413

IUPAC(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid
SMILESCCSC(C)/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-4-11-7(3)5-6(2)8(9)10/h5,7H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyWRVWUIHCYFWAJN-AATRIKPKSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds4

About (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid

(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid (PubChem CID 22921413) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid
PubChem CID22921413
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid
SMILESCCSC(C)/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-4-11-7(3)5-6(2)8(9)10/h5,7H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyWRVWUIHCYFWAJN-AATRIKPKSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid?
The IUPAC name of (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid (CID 22921413) is (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid is CCSC(C)/C=C(\C)C(=O)O.
What is the InChIKey of (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid?
The InChIKey is WRVWUIHCYFWAJN-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-11-7(3)5-6(2)8(9)10/h5,7H,4H2,1-3H3,(H,9,10)/b6-5+.
What are the key properties of (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid?
(E)-4-ethylsulfanyl-2-methylpent-2-enoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethylsulfanyl-2-methylpent-2-enoic acid is sourced from PubChem (CID 22921413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).