2-(thietan-3-yl)propanal

C6H10OS — CID 83904839

IUPAC2-(thietan-3-yl)propanal
SMILESCC(C=O)C1CSC1
InChIInChI=1S/C6H10OS/c1-5(2-7)6-3-8-4-6/h2,5-6H,3-4H2,1H3
InChIKeyCXWOYCHBYWDMES-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.18
Rot. Bonds2

About 2-(thietan-3-yl)propanal

2-(thietan-3-yl)propanal (PubChem CID 83904839) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 2-(thietan-3-yl)propanal.

Molecular Properties

Compound Name2-(thietan-3-yl)propanal
PubChem CID83904839
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name2-(thietan-3-yl)propanal
SMILESCC(C=O)C1CSC1
InChIInChI=1S/C6H10OS/c1-5(2-7)6-3-8-4-6/h2,5-6H,3-4H2,1H3
InChIKeyCXWOYCHBYWDMES-UHFFFAOYSA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(thietan-3-yl)propanal?
The IUPAC name of 2-(thietan-3-yl)propanal (CID 83904839) is 2-(thietan-3-yl)propanal.
What is the SMILES notation for 2-(thietan-3-yl)propanal?
The canonical SMILES for 2-(thietan-3-yl)propanal is CC(C=O)C1CSC1.
What is the InChIKey of 2-(thietan-3-yl)propanal?
The InChIKey is CXWOYCHBYWDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5(2-7)6-3-8-4-6/h2,5-6H,3-4H2,1H3.
What are the key properties of 2-(thietan-3-yl)propanal?
2-(thietan-3-yl)propanal has a molecular weight of 130.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thietan-3-yl)propanal is sourced from PubChem (CID 83904839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).