3-(cyclopentylmethylsulfanyl)propanal

C9H16OS — CID 63119784

IUPAC3-(cyclopentylmethylsulfanyl)propanal
SMILESO=CCCSCC1CCCC1
InChIInChI=1S/C9H16OS/c10-6-3-7-11-8-9-4-1-2-5-9/h6,9H,1-5,7-8H2
InChIKeyOQQPKKSOHFMIRL-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.50
Rot. Bonds5

About 3-(cyclopentylmethylsulfanyl)propanal

3-(cyclopentylmethylsulfanyl)propanal (PubChem CID 63119784) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)propanal.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)propanal
PubChem CID63119784
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(cyclopentylmethylsulfanyl)propanal
SMILESO=CCCSCC1CCCC1
InChIInChI=1S/C9H16OS/c10-6-3-7-11-8-9-4-1-2-5-9/h6,9H,1-5,7-8H2
InChIKeyOQQPKKSOHFMIRL-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)propanal?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)propanal (CID 63119784) is 3-(cyclopentylmethylsulfanyl)propanal.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)propanal?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)propanal is O=CCCSCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)propanal?
The InChIKey is OQQPKKSOHFMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c10-6-3-7-11-8-9-4-1-2-5-9/h6,9H,1-5,7-8H2.
What are the key properties of 3-(cyclopentylmethylsulfanyl)propanal?
3-(cyclopentylmethylsulfanyl)propanal has a molecular weight of 172.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)propanal is sourced from PubChem (CID 63119784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).