1,6-bis(sulfanyl)octane-1,8-diol

C8H18O2S2 — CID 139735028

IUPAC1,6-bis(sulfanyl)octane-1,8-diol
SMILESOCCC(S)CCCCC(O)S
InChIInChI=1S/C8H18O2S2/c9-6-5-7(11)3-1-2-4-8(10)12/h7-12H,1-6H2
InChIKeyNSSCECSIJITZIG-UHFFFAOYSA-N
MW210.36 g/mol
LogP1.48
Rot. Bonds7

About 1,6-bis(sulfanyl)octane-1,8-diol

1,6-bis(sulfanyl)octane-1,8-diol (PubChem CID 139735028) has the molecular formula C8H18O2S2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1,6-bis(sulfanyl)octane-1,8-diol.

Molecular Properties

Compound Name1,6-bis(sulfanyl)octane-1,8-diol
PubChem CID139735028
Molecular FormulaC8H18O2S2
Molecular Weight210.36 g/mol
Exact Mass210.07
IUPAC Name1,6-bis(sulfanyl)octane-1,8-diol
SMILESOCCC(S)CCCCC(O)S
InChIInChI=1S/C8H18O2S2/c9-6-5-7(11)3-1-2-4-8(10)12/h7-12H,1-6H2
InChIKeyNSSCECSIJITZIG-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-sulfanylpentane-1,5-diol
CID 57040423
(3S)-3-sulfanylheptan-1-ol
CID 86617942
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
1-sulfanylheptan-1-ol
CID 10441848
1-sulfanyloctan-1-ol
CID 21400591
phosphorous acid;tris(1-sulfanyldecan-1-ol)
CID 173449589
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
5-sulfanylhexadecane-1,1-diol
CID 57290183
dodecane-6-thiol
CID 18757094
undecane-1,4,8,11-tetrathiol
CID 57041789
octadecane-1,3,18-triol
CID 90439804

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(sulfanyl)octane-1,8-diol?
The IUPAC name of 1,6-bis(sulfanyl)octane-1,8-diol (CID 139735028) is 1,6-bis(sulfanyl)octane-1,8-diol.
What is the SMILES notation for 1,6-bis(sulfanyl)octane-1,8-diol?
The canonical SMILES for 1,6-bis(sulfanyl)octane-1,8-diol is OCCC(S)CCCCC(O)S.
What is the InChIKey of 1,6-bis(sulfanyl)octane-1,8-diol?
The InChIKey is NSSCECSIJITZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S2/c9-6-5-7(11)3-1-2-4-8(10)12/h7-12H,1-6H2.
What are the key properties of 1,6-bis(sulfanyl)octane-1,8-diol?
1,6-bis(sulfanyl)octane-1,8-diol has a molecular weight of 210.36 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(sulfanyl)octane-1,8-diol is sourced from PubChem (CID 139735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).