3-pentylthiolane

C9H18S — CID 520738

IUPAC3-pentylthiolane
SMILESCCCCCC1CCSC1
InChIInChI=1S/C9H18S/c1-2-3-4-5-9-6-7-10-8-9/h9H,2-8H2,1H3
InChIKeyPTJARFWPUNOHQM-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.32
Rot. Bonds4

About 3-pentylthiolane

3-pentylthiolane (PubChem CID 520738) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-pentylthiolane.

Molecular Properties

Compound Name3-pentylthiolane
PubChem CID520738
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-pentylthiolane
SMILESCCCCCC1CCSC1
InChIInChI=1S/C9H18S/c1-2-3-4-5-9-6-7-10-8-9/h9H,2-8H2,1H3
InChIKeyPTJARFWPUNOHQM-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylthiolane?
The IUPAC name of 3-pentylthiolane (CID 520738) is 3-pentylthiolane.
What is the SMILES notation for 3-pentylthiolane?
The canonical SMILES for 3-pentylthiolane is CCCCCC1CCSC1.
What is the InChIKey of 3-pentylthiolane?
The InChIKey is PTJARFWPUNOHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-2-3-4-5-9-6-7-10-8-9/h9H,2-8H2,1H3.
What are the key properties of 3-pentylthiolane?
3-pentylthiolane has a molecular weight of 158.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylthiolane is sourced from PubChem (CID 520738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).