2-octyl-6-propylnonane-1,9-dithiol

C20H42S2 — CID 175780572

IUPAC2-octyl-6-propylnonane-1,9-dithiol
SMILESCCCCCCCCC(CS)CCCC(CCC)CCCS
InChIInChI=1S/C20H42S2/c1-3-5-6-7-8-9-13-20(18-22)15-10-14-19(12-4-2)16-11-17-21/h19-22H,3-18H2,1-2H3
InChIKeyACYSXZTYDHIIMG-UHFFFAOYSA-N
MW346.69 g/mol
LogP7.58
Rot. Bonds17

About 2-octyl-6-propylnonane-1,9-dithiol

2-octyl-6-propylnonane-1,9-dithiol (PubChem CID 175780572) has the molecular formula C20H42S2 and a molecular weight of 346.69 g/mol. Its IUPAC name is 2-octyl-6-propylnonane-1,9-dithiol.

Molecular Properties

Compound Name2-octyl-6-propylnonane-1,9-dithiol
PubChem CID175780572
Molecular FormulaC20H42S2
Molecular Weight346.69 g/mol
Exact Mass346.27
IUPAC Name2-octyl-6-propylnonane-1,9-dithiol
SMILESCCCCCCCCC(CS)CCCC(CCC)CCCS
InChIInChI=1S/C20H42S2/c1-3-5-6-7-8-9-13-20(18-22)15-10-14-19(12-4-2)16-11-17-21/h19-22H,3-18H2,1-2H3
InChIKeyACYSXZTYDHIIMG-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyloctane-1-thiol
CID 170312154
3-nonylhexane-1,6-dithiol
CID 88810503
5-pentyldodecane-1-thiol
CID 57231870
5-butyltetradecane-1-thiol
CID 57296634
5-propyloctane-1-thiol
CID 141457624
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579

Frequently Asked Questions

What is the IUPAC name of 2-octyl-6-propylnonane-1,9-dithiol?
The IUPAC name of 2-octyl-6-propylnonane-1,9-dithiol (CID 175780572) is 2-octyl-6-propylnonane-1,9-dithiol.
What is the SMILES notation for 2-octyl-6-propylnonane-1,9-dithiol?
The canonical SMILES for 2-octyl-6-propylnonane-1,9-dithiol is CCCCCCCCC(CS)CCCC(CCC)CCCS.
What is the InChIKey of 2-octyl-6-propylnonane-1,9-dithiol?
The InChIKey is ACYSXZTYDHIIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42S2/c1-3-5-6-7-8-9-13-20(18-22)15-10-14-19(12-4-2)16-11-17-21/h19-22H,3-18H2,1-2H3.
What are the key properties of 2-octyl-6-propylnonane-1,9-dithiol?
2-octyl-6-propylnonane-1,9-dithiol has a molecular weight of 346.69 g/mol, XLogP of 7.58, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-6-propylnonane-1,9-dithiol is sourced from PubChem (CID 175780572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).