thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid

C14H24O3S2 — CID 162007951

IUPACthiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
SMILESCC(C(=O)O)C1CCSCC1.O=CC1CCSCC1
InChIInChI=1S/C8H14O2S.C6H10OS/c1-6(8(9)10)7-2-4-11-5-3-7;7-5-6-1-3-8-4-2-6/h6-7H,2-5H2,1H3,(H,9,10);5-6H,1-4H2
InChIKeyYTBZWKJGPRRPAI-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.18
Rot. Bonds3

About thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid

thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid (PubChem CID 162007951) has the molecular formula C14H24O3S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Namethiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
PubChem CID162007951
Molecular FormulaC14H24O3S2
Molecular Weight304.48 g/mol
Exact Mass304.12
IUPAC Namethiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
SMILESCC(C(=O)O)C1CCSCC1.O=CC1CCSCC1
InChIInChI=1S/C8H14O2S.C6H10OS/c1-6(8(9)10)7-2-4-11-5-3-7;7-5-6-1-3-8-4-2-6/h6-7H,2-5H2,1H3,(H,9,10);5-6H,1-4H2
InChIKeyYTBZWKJGPRRPAI-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid?
The IUPAC name of thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid (CID 162007951) is thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid.
What is the SMILES notation for thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid?
The canonical SMILES for thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid is CC(C(=O)O)C1CCSCC1.O=CC1CCSCC1.
What is the InChIKey of thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid?
The InChIKey is YTBZWKJGPRRPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S.C6H10OS/c1-6(8(9)10)7-2-4-11-5-3-7;7-5-6-1-3-8-4-2-6/h6-7H,2-5H2,1H3,(H,9,10);5-6H,1-4H2.
What are the key properties of thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid?
thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid has a molecular weight of 304.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid is sourced from PubChem (CID 162007951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).