2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol

C13H26S3 — CID 11536440

IUPAC2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol
SMILESC=CCCCCCCCC(CS)(CS)CS
InChIInChI=1S/C13H26S3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2
InChIKeyPFJDCFQLNJMXOZ-UHFFFAOYSA-N
MW278.55 g/mol
LogP4.68
Rot. Bonds11

About 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol

2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol (PubChem CID 11536440) has the molecular formula C13H26S3 and a molecular weight of 278.55 g/mol. Its IUPAC name is 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol.

Molecular Properties

Compound Name2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol
PubChem CID11536440
Molecular FormulaC13H26S3
Molecular Weight278.55 g/mol
Exact Mass278.12
IUPAC Name2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol
SMILESC=CCCCCCCCC(CS)(CS)CS
InChIInChI=1S/C13H26S3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2
InChIKeyPFJDCFQLNJMXOZ-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol?
The IUPAC name of 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol (CID 11536440) is 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol.
What is the SMILES notation for 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol?
The canonical SMILES for 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol is C=CCCCCCCCC(CS)(CS)CS.
What is the InChIKey of 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol?
The InChIKey is PFJDCFQLNJMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2.
What are the key properties of 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol?
2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol has a molecular weight of 278.55 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-non-8-enyl-2-(sulfanylmethyl)propane-1,3-dithiol is sourced from PubChem (CID 11536440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).