nonane-1,2,3,4,5,9-hexathiol

C9H20S6 — CID 57193124

IUPACnonane-1,2,3,4,5,9-hexathiol
SMILESSCCCCC(S)C(S)C(S)C(S)CS
InChIInChI=1S/C9H20S6/c10-4-2-1-3-6(12)8(14)9(15)7(13)5-11/h6-15H,1-5H2
InChIKeyWBLKBTONSSOEKJ-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.21
Rot. Bonds8

About nonane-1,2,3,4,5,9-hexathiol

nonane-1,2,3,4,5,9-hexathiol (PubChem CID 57193124) has the molecular formula C9H20S6 and a molecular weight of 320.66 g/mol. Its IUPAC name is nonane-1,2,3,4,5,9-hexathiol.

Molecular Properties

Compound Namenonane-1,2,3,4,5,9-hexathiol
PubChem CID57193124
Molecular FormulaC9H20S6
Molecular Weight320.66 g/mol
Exact Mass319.99
IUPAC Namenonane-1,2,3,4,5,9-hexathiol
SMILESSCCCCC(S)C(S)C(S)C(S)CS
InChIInChI=1S/C9H20S6/c10-4-2-1-3-6(12)8(14)9(15)7(13)5-11/h6-15H,1-5H2
InChIKeyWBLKBTONSSOEKJ-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.66
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
CID 175084958
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
1-aminopentane-1,5-dithiol;hydroiodide
CID 175503451
nonane-1,8-dithiol
CID 151049978
1-aminopentane-1,5-dithiol;hydrochloride
CID 175503443
butane-1,2,3,4-tetrathiol
CID 18541669
pentane-1,2,5-trithiol
CID 87093666
5-methylhexane-1-thiol
CID 18699074
10-methylundecane-1-thiol
CID 18538216
butane-1,1,4-trithiol
CID 90930217
undecane-1,4,8,11-tetrathiol
CID 57041789
tetracosane-1,24-dithiol
CID 87293915

Frequently Asked Questions

What is the IUPAC name of nonane-1,2,3,4,5,9-hexathiol?
The IUPAC name of nonane-1,2,3,4,5,9-hexathiol (CID 57193124) is nonane-1,2,3,4,5,9-hexathiol.
What is the SMILES notation for nonane-1,2,3,4,5,9-hexathiol?
The canonical SMILES for nonane-1,2,3,4,5,9-hexathiol is SCCCCC(S)C(S)C(S)C(S)CS.
What is the InChIKey of nonane-1,2,3,4,5,9-hexathiol?
The InChIKey is WBLKBTONSSOEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S6/c10-4-2-1-3-6(12)8(14)9(15)7(13)5-11/h6-15H,1-5H2.
What are the key properties of nonane-1,2,3,4,5,9-hexathiol?
nonane-1,2,3,4,5,9-hexathiol has a molecular weight of 320.66 g/mol, XLogP of 3.21, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-1,2,3,4,5,9-hexathiol is sourced from PubChem (CID 57193124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).