hexane-1,6-dithiol

C6H14S2 — CID 14491

IUPAChexane-1,6-dithiol
SMILESSCCCCCCS
InChIInChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKeySRZXCOWFGPICGA-UHFFFAOYSA-N
MW150.31 g/mol
LogP2.41
Rot. Bonds5

About hexane-1,6-dithiol

hexane-1,6-dithiol (PubChem CID 14491) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is hexane-1,6-dithiol.

Molecular Properties

Compound Namehexane-1,6-dithiol
PubChem CID14491
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Namehexane-1,6-dithiol
SMILESSCCCCCCS
InChIInChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKeySRZXCOWFGPICGA-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 52.41
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

1-Hexanethiol
CID 8106
1,4-Butanedithiol
CID 79148
1,5-Pentanedithiol
CID 70236
3-Hexanethiol
CID 102661
2-Hexanethiol
CID 519310
1,7-Heptanedithiol
CID 9920469
Cyclohexane-1,2-dithiol
CID 5242646
2,5-Hexanedithiol
CID 12272149
2,4-Pentanedithiol
CID 12397700
Dithiaoctane
CID 14942892
Heptane-2,4-dithiol
CID 17768354
1,4-Dithiocyclohexane
CID 18172212

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-dithiol?
The IUPAC name of hexane-1,6-dithiol (CID 14491) is hexane-1,6-dithiol.
What is the SMILES notation for hexane-1,6-dithiol?
The canonical SMILES for hexane-1,6-dithiol is SCCCCCCS.
What is the InChIKey of hexane-1,6-dithiol?
The InChIKey is SRZXCOWFGPICGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2.
What are the key properties of hexane-1,6-dithiol?
hexane-1,6-dithiol has a molecular weight of 150.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-dithiol is sourced from PubChem (CID 14491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).