2-methoxy-2-(thian-3-yl)propanal

C9H16O2S — CID 105443352

IUPAC2-methoxy-2-(thian-3-yl)propanal
SMILESCOC(C)(C=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-9(7-10,11-2)8-4-3-5-12-6-8/h7-8H,3-6H2,1-2H3
InChIKeyKOSYDCGHGVOFPR-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds3

About 2-methoxy-2-(thian-3-yl)propanal

2-methoxy-2-(thian-3-yl)propanal (PubChem CID 105443352) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methoxy-2-(thian-3-yl)propanal.

Molecular Properties

Compound Name2-methoxy-2-(thian-3-yl)propanal
PubChem CID105443352
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methoxy-2-(thian-3-yl)propanal
SMILESCOC(C)(C=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-9(7-10,11-2)8-4-3-5-12-6-8/h7-8H,3-6H2,1-2H3
InChIKeyKOSYDCGHGVOFPR-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(thian-3-yl)propanal?
The IUPAC name of 2-methoxy-2-(thian-3-yl)propanal (CID 105443352) is 2-methoxy-2-(thian-3-yl)propanal.
What is the SMILES notation for 2-methoxy-2-(thian-3-yl)propanal?
The canonical SMILES for 2-methoxy-2-(thian-3-yl)propanal is COC(C)(C=O)C1CCCSC1.
What is the InChIKey of 2-methoxy-2-(thian-3-yl)propanal?
The InChIKey is KOSYDCGHGVOFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-9(7-10,11-2)8-4-3-5-12-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methoxy-2-(thian-3-yl)propanal?
2-methoxy-2-(thian-3-yl)propanal has a molecular weight of 188.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(thian-3-yl)propanal is sourced from PubChem (CID 105443352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).