(2-sulfanylacetyl) 3-hydroxybutanoate

C6H10O4S — CID 90896605

IUPAC(2-sulfanylacetyl) 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(=O)CS
InChIInChI=1S/C6H10O4S/c1-4(7)2-5(8)10-6(9)3-11/h4,7,11H,2-3H2,1H3
InChIKeyZUXVYTMDSMKEAL-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.24
Rot. Bonds3

About (2-sulfanylacetyl) 3-hydroxybutanoate

(2-sulfanylacetyl) 3-hydroxybutanoate (PubChem CID 90896605) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is (2-sulfanylacetyl) 3-hydroxybutanoate.

Molecular Properties

Compound Name(2-sulfanylacetyl) 3-hydroxybutanoate
PubChem CID90896605
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name(2-sulfanylacetyl) 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(=O)CS
InChIInChI=1S/C6H10O4S/c1-4(7)2-5(8)10-6(9)3-11/h4,7,11H,2-3H2,1H3
InChIKeyZUXVYTMDSMKEAL-UHFFFAOYSA-N
XLogP-0.24
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylacetyl) 3-hydroxybutanoate?
The IUPAC name of (2-sulfanylacetyl) 3-hydroxybutanoate (CID 90896605) is (2-sulfanylacetyl) 3-hydroxybutanoate.
What is the SMILES notation for (2-sulfanylacetyl) 3-hydroxybutanoate?
The canonical SMILES for (2-sulfanylacetyl) 3-hydroxybutanoate is CC(O)CC(=O)OC(=O)CS.
What is the InChIKey of (2-sulfanylacetyl) 3-hydroxybutanoate?
The InChIKey is ZUXVYTMDSMKEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(7)2-5(8)10-6(9)3-11/h4,7,11H,2-3H2,1H3.
What are the key properties of (2-sulfanylacetyl) 3-hydroxybutanoate?
(2-sulfanylacetyl) 3-hydroxybutanoate has a molecular weight of 178.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylacetyl) 3-hydroxybutanoate is sourced from PubChem (CID 90896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).