hexane-1,1-dithiol

C6H14S2 — CID 19755190

IUPAChexane-1,1-dithiol
SMILESCCCCCC(S)S
InChIInChI=1S/C6H14S2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3
InChIKeyALPIESLRVWNLAX-UHFFFAOYSA-N
MW150.31 g/mol
LogP2.75
Rot. Bonds4

About hexane-1,1-dithiol

hexane-1,1-dithiol (PubChem CID 19755190) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is hexane-1,1-dithiol.

Molecular Properties

Compound Namehexane-1,1-dithiol
PubChem CID19755190
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Namehexane-1,1-dithiol
SMILESCCCCCC(S)S
InChIInChI=1S/C6H14S2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3
InChIKeyALPIESLRVWNLAX-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Hexanethiol
CID 8106
1-Pentanethiol
CID 8067
2,3-Butanedithiol
CID 548353
1-Heptanethiol
CID 15422
1,6-Hexanedithiol
CID 14491
Amyl methyl disulfide
CID 522459
1,2-Butanedithiol
CID 61829
2-Heptanethiol
CID 522071
2-Pentanethiol
CID 62424
3-Pentanethiol
CID 69220
1,3-Butanedithiol
CID 520119
1-Pentanesulfenothioic acid
CID 21251947

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-dithiol?
The IUPAC name of hexane-1,1-dithiol (CID 19755190) is hexane-1,1-dithiol.
What is the SMILES notation for hexane-1,1-dithiol?
The canonical SMILES for hexane-1,1-dithiol is CCCCCC(S)S.
What is the InChIKey of hexane-1,1-dithiol?
The InChIKey is ALPIESLRVWNLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-dithiol?
hexane-1,1-dithiol has a molecular weight of 150.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-dithiol is sourced from PubChem (CID 19755190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).