3-pentylthiane

C10H20S — CID 23386516

IUPAC3-pentylthiane
SMILESCCCCCC1CCCSC1
InChIInChI=1S/C10H20S/c1-2-3-4-6-10-7-5-8-11-9-10/h10H,2-9H2,1H3
InChIKeyIRXNBWHXQOOZEP-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.71
Rot. Bonds4

About 3-pentylthiane

3-pentylthiane (PubChem CID 23386516) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3-pentylthiane.

Molecular Properties

Compound Name3-pentylthiane
PubChem CID23386516
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3-pentylthiane
SMILESCCCCCC1CCCSC1
InChIInChI=1S/C10H20S/c1-2-3-4-6-10-7-5-8-11-9-10/h10H,2-9H2,1H3
InChIKeyIRXNBWHXQOOZEP-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.71
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-pentylthiane?
The IUPAC name of 3-pentylthiane (CID 23386516) is 3-pentylthiane.
What is the SMILES notation for 3-pentylthiane?
The canonical SMILES for 3-pentylthiane is CCCCCC1CCCSC1.
What is the InChIKey of 3-pentylthiane?
The InChIKey is IRXNBWHXQOOZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-2-3-4-6-10-7-5-8-11-9-10/h10H,2-9H2,1H3.
What are the key properties of 3-pentylthiane?
3-pentylthiane has a molecular weight of 172.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylthiane is sourced from PubChem (CID 23386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).