2-pent-4-enylpropane-1,3-dithiol

C8H16S2 — CID 88533529

IUPAC2-pent-4-enylpropane-1,3-dithiol
SMILESC=CCCCC(CS)CS
InChIInChI=1S/C8H16S2/c1-2-3-4-5-8(6-9)7-10/h2,8-10H,1,3-7H2
InChIKeyARVXSGPESRDGAG-UHFFFAOYSA-N
MW176.35 g/mol
LogP2.82
Rot. Bonds6

About 2-pent-4-enylpropane-1,3-dithiol

2-pent-4-enylpropane-1,3-dithiol (PubChem CID 88533529) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-pent-4-enylpropane-1,3-dithiol.

Molecular Properties

Compound Name2-pent-4-enylpropane-1,3-dithiol
PubChem CID88533529
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-pent-4-enylpropane-1,3-dithiol
SMILESC=CCCCC(CS)CS
InChIInChI=1S/C8H16S2/c1-2-3-4-5-8(6-9)7-10/h2,8-10H,1,3-7H2
InChIKeyARVXSGPESRDGAG-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enylpropane-1,3-dithiol?
The IUPAC name of 2-pent-4-enylpropane-1,3-dithiol (CID 88533529) is 2-pent-4-enylpropane-1,3-dithiol.
What is the SMILES notation for 2-pent-4-enylpropane-1,3-dithiol?
The canonical SMILES for 2-pent-4-enylpropane-1,3-dithiol is C=CCCCC(CS)CS.
What is the InChIKey of 2-pent-4-enylpropane-1,3-dithiol?
The InChIKey is ARVXSGPESRDGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-2-3-4-5-8(6-9)7-10/h2,8-10H,1,3-7H2.
What are the key properties of 2-pent-4-enylpropane-1,3-dithiol?
2-pent-4-enylpropane-1,3-dithiol has a molecular weight of 176.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enylpropane-1,3-dithiol is sourced from PubChem (CID 88533529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).