acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate

C19H34O6S2 — CID 159862763

IUPACacetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate
SMILESCC=O.COC(=O)C(C(C)O)C1CCSCC1.COC(=O)C1CCSCC1
InChIInChI=1S/C10H18O3S.C7H12O2S.C2H4O/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7-9,11H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3
InChIKeyNRIXFEDZYHOEGA-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.81
Rot. Bonds4

About acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate

acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate (PubChem CID 159862763) has the molecular formula C19H34O6S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate.

Molecular Properties

Compound Nameacetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate
PubChem CID159862763
Molecular FormulaC19H34O6S2
Molecular Weight422.61 g/mol
Exact Mass422.18
IUPAC Nameacetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate
SMILESCC=O.COC(=O)C(C(C)O)C1CCSCC1.COC(=O)C1CCSCC1
InChIInChI=1S/C10H18O3S.C7H12O2S.C2H4O/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7-9,11H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3
InChIKeyNRIXFEDZYHOEGA-UHFFFAOYSA-N
XLogP2.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate?
The IUPAC name of acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate (CID 159862763) is acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate.
What is the SMILES notation for acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate?
The canonical SMILES for acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate is CC=O.COC(=O)C(C(C)O)C1CCSCC1.COC(=O)C1CCSCC1.
What is the InChIKey of acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate?
The InChIKey is NRIXFEDZYHOEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S.C7H12O2S.C2H4O/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7-9,11H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate?
acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate is sourced from PubChem (CID 159862763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).