3-nonylhexane-1,6-dithiol

C15H32S2 — CID 88810503

IUPAC3-nonylhexane-1,6-dithiol
SMILESCCCCCCCCCC(CCS)CCCS
InChIInChI=1S/C15H32S2/c1-2-3-4-5-6-7-8-10-15(12-14-17)11-9-13-16/h15-17H,2-14H2,1H3
InChIKeyWSEILAZYCCBAQE-UHFFFAOYSA-N
MW276.55 g/mol
LogP5.77
Rot. Bonds13

About 3-nonylhexane-1,6-dithiol

3-nonylhexane-1,6-dithiol (PubChem CID 88810503) has the molecular formula C15H32S2 and a molecular weight of 276.55 g/mol. Its IUPAC name is 3-nonylhexane-1,6-dithiol.

Molecular Properties

Compound Name3-nonylhexane-1,6-dithiol
PubChem CID88810503
Molecular FormulaC15H32S2
Molecular Weight276.55 g/mol
Exact Mass276.19
IUPAC Name3-nonylhexane-1,6-dithiol
SMILESCCCCCCCCCC(CCS)CCCS
InChIInChI=1S/C15H32S2/c1-2-3-4-5-6-7-8-10-15(12-14-17)11-9-13-16/h15-17H,2-14H2,1H3
InChIKeyWSEILAZYCCBAQE-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.55
LogP ≤ 55.77
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

5-pentyldodecane-1-thiol
CID 57231870
5-butyltetradecane-1-thiol
CID 57296634
4-ethyldecane-1-thiol
CID 87200065
2-octyl-6-propylnonane-1,9-dithiol
CID 175780572
7-pentyltricosane
CID 90879409
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of 3-nonylhexane-1,6-dithiol?
The IUPAC name of 3-nonylhexane-1,6-dithiol (CID 88810503) is 3-nonylhexane-1,6-dithiol.
What is the SMILES notation for 3-nonylhexane-1,6-dithiol?
The canonical SMILES for 3-nonylhexane-1,6-dithiol is CCCCCCCCCC(CCS)CCCS.
What is the InChIKey of 3-nonylhexane-1,6-dithiol?
The InChIKey is WSEILAZYCCBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S2/c1-2-3-4-5-6-7-8-10-15(12-14-17)11-9-13-16/h15-17H,2-14H2,1H3.
What are the key properties of 3-nonylhexane-1,6-dithiol?
3-nonylhexane-1,6-dithiol has a molecular weight of 276.55 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonylhexane-1,6-dithiol is sourced from PubChem (CID 88810503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).