acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate

C18H32O6S2 — CID 158274193

IUPACacetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate
SMILESCC=O.COC(=O)C1(C(C)O)CCSCC1.COC(=O)C1CCSCC1
InChIInChI=1S/C9H16O3S.C7H12O2S.C2H4O/c1-7(10)9(8(11)12-2)3-5-13-6-4-9;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3
InChIKeyGJKDRONAKBZZDL-UHFFFAOYSA-N
MW408.58 g/mol
LogP2.56
Rot. Bonds3

About acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate

acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate (PubChem CID 158274193) has the molecular formula C18H32O6S2 and a molecular weight of 408.58 g/mol. Its IUPAC name is acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate.

Molecular Properties

Compound Nameacetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate
PubChem CID158274193
Molecular FormulaC18H32O6S2
Molecular Weight408.58 g/mol
Exact Mass408.16
IUPAC Nameacetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate
SMILESCC=O.COC(=O)C1(C(C)O)CCSCC1.COC(=O)C1CCSCC1
InChIInChI=1S/C9H16O3S.C7H12O2S.C2H4O/c1-7(10)9(8(11)12-2)3-5-13-6-4-9;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3
InChIKeyGJKDRONAKBZZDL-UHFFFAOYSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate
CID 157699508
Acetaldehyde;methyl 3-hydroxy-2-(thian-4-yl)butanoate;methyl thiane-4-carboxylate
CID 159862763

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate?
The IUPAC name of acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate (CID 158274193) is acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate.
What is the SMILES notation for acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate?
The canonical SMILES for acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate is CC=O.COC(=O)C1(C(C)O)CCSCC1.COC(=O)C1CCSCC1.
What is the InChIKey of acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate?
The InChIKey is GJKDRONAKBZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S.C7H12O2S.C2H4O/c1-7(10)9(8(11)12-2)3-5-13-6-4-9;1-9-7(8)6-2-4-10-5-3-6;1-2-3/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate?
acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate has a molecular weight of 408.58 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl 4-(1-hydroxyethyl)thiane-4-carboxylate;methyl thiane-4-carboxylate is sourced from PubChem (CID 158274193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).