2-sulfanylpropanal

C3H6OS — CID 3016872

IUPAC2-sulfanylpropanal
SMILESCC(S)C=O
InChIInChI=1S/C3H6OS/c1-3(5)2-4/h2-3,5H,1H3
InChIKeyKNZPMGNXOMIDTC-UHFFFAOYSA-N
MW90.15 g/mol
LogP0.50
Rot. Bonds1

About 2-sulfanylpropanal

2-sulfanylpropanal (PubChem CID 3016872) has the molecular formula C3H6OS and a molecular weight of 90.15 g/mol. Its IUPAC name is 2-sulfanylpropanal.

Molecular Properties

Compound Name2-sulfanylpropanal
PubChem CID3016872
Molecular FormulaC3H6OS
Molecular Weight90.15 g/mol
Exact Mass90.01
IUPAC Name2-sulfanylpropanal
SMILESCC(S)C=O
InChIInChI=1S/C3H6OS/c1-3(5)2-4/h2-3,5H,1H3
InChIKeyKNZPMGNXOMIDTC-UHFFFAOYSA-N
XLogP0.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropanal?
The IUPAC name of 2-sulfanylpropanal (CID 3016872) is 2-sulfanylpropanal.
What is the SMILES notation for 2-sulfanylpropanal?
The canonical SMILES for 2-sulfanylpropanal is CC(S)C=O.
What is the InChIKey of 2-sulfanylpropanal?
The InChIKey is KNZPMGNXOMIDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS/c1-3(5)2-4/h2-3,5H,1H3.
What are the key properties of 2-sulfanylpropanal?
2-sulfanylpropanal has a molecular weight of 90.15 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropanal is sourced from PubChem (CID 3016872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).