2-hydroxyethyl 3-sulfanylhex-3-enoate

C8H14O3S — CID 173060607

IUPAC2-hydroxyethyl 3-sulfanylhex-3-enoate
SMILESCCC=C(S)CC(=O)OCCO
InChIInChI=1S/C8H14O3S/c1-2-3-7(12)6-8(10)11-5-4-9/h3,9,12H,2,4-6H2,1H3
InChIKeyNPJCZKHZSGKSBV-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.14
Rot. Bonds5

About 2-hydroxyethyl 3-sulfanylhex-3-enoate

2-hydroxyethyl 3-sulfanylhex-3-enoate (PubChem CID 173060607) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-hydroxyethyl 3-sulfanylhex-3-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-sulfanylhex-3-enoate
PubChem CID173060607
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-hydroxyethyl 3-sulfanylhex-3-enoate
SMILESCCC=C(S)CC(=O)OCCO
InChIInChI=1S/C8H14O3S/c1-2-3-7(12)6-8(10)11-5-4-9/h3,9,12H,2,4-6H2,1H3
InChIKeyNPJCZKHZSGKSBV-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 3-sulfanylhex-3-enoate 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 2-hydroxyethyl 3-sulfanylhex-3-enoate?
The IUPAC name of 2-hydroxyethyl 3-sulfanylhex-3-enoate (CID 173060607) is 2-hydroxyethyl 3-sulfanylhex-3-enoate.
What is the SMILES notation for 2-hydroxyethyl 3-sulfanylhex-3-enoate?
The canonical SMILES for 2-hydroxyethyl 3-sulfanylhex-3-enoate is CCC=C(S)CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-sulfanylhex-3-enoate?
The InChIKey is NPJCZKHZSGKSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-7(12)6-8(10)11-5-4-9/h3,9,12H,2,4-6H2,1H3.
What are the key properties of 2-hydroxyethyl 3-sulfanylhex-3-enoate?
2-hydroxyethyl 3-sulfanylhex-3-enoate has a molecular weight of 190.26 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-sulfanylhex-3-enoate is sourced from PubChem (CID 173060607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).