3-(chloromethylsulfanyl)propanal

C4H7ClOS — CID 174144061

IUPAC3-(chloromethylsulfanyl)propanal
SMILESO=CCCSCCl
InChIInChI=1S/C4H7ClOS/c5-4-7-3-1-2-6/h2H,1,3-4H2
InChIKeyBRQZKMDLIUAPPW-UHFFFAOYSA-N
MW138.62 g/mol
LogP1.50
Rot. Bonds4

About 3-(chloromethylsulfanyl)propanal

3-(chloromethylsulfanyl)propanal (PubChem CID 174144061) has the molecular formula C4H7ClOS and a molecular weight of 138.62 g/mol. Its IUPAC name is 3-(chloromethylsulfanyl)propanal.

Molecular Properties

Compound Name3-(chloromethylsulfanyl)propanal
PubChem CID174144061
Molecular FormulaC4H7ClOS
Molecular Weight138.62 g/mol
Exact Mass137.99
IUPAC Name3-(chloromethylsulfanyl)propanal
SMILESO=CCCSCCl
InChIInChI=1S/C4H7ClOS/c5-4-7-3-1-2-6/h2H,1,3-4H2
InChIKeyBRQZKMDLIUAPPW-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.62
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfanyl)propanal?
The IUPAC name of 3-(chloromethylsulfanyl)propanal (CID 174144061) is 3-(chloromethylsulfanyl)propanal.
What is the SMILES notation for 3-(chloromethylsulfanyl)propanal?
The canonical SMILES for 3-(chloromethylsulfanyl)propanal is O=CCCSCCl.
What is the InChIKey of 3-(chloromethylsulfanyl)propanal?
The InChIKey is BRQZKMDLIUAPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS/c5-4-7-3-1-2-6/h2H,1,3-4H2.
What are the key properties of 3-(chloromethylsulfanyl)propanal?
3-(chloromethylsulfanyl)propanal has a molecular weight of 138.62 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfanyl)propanal is sourced from PubChem (CID 174144061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).