8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol

C16H34OS4 — CID 21488227

IUPAC8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
SMILESSCCCCCCC(S)COCC(S)CCCCCCS
InChIInChI=1S/C16H34OS4/c18-11-7-3-1-5-9-15(20)13-17-14-16(21)10-6-2-4-8-12-19/h15-16,18-21H,1-14H2
InChIKeyRBNLJCOVMCUCOG-UHFFFAOYSA-N
MW370.72 g/mol
LogP5.36
Rot. Bonds16

About 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol

8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol (PubChem CID 21488227) has the molecular formula C16H34OS4 and a molecular weight of 370.72 g/mol. Its IUPAC name is 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol.

Molecular Properties

Compound Name8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
PubChem CID21488227
Molecular FormulaC16H34OS4
Molecular Weight370.72 g/mol
Exact Mass370.15
IUPAC Name8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
SMILESSCCCCCCC(S)COCC(S)CCCCCCS
InChIInChI=1S/C16H34OS4/c18-11-7-3-1-5-9-15(20)13-17-14-16(21)10-6-2-4-8-12-19/h15-16,18-21H,1-14H2
InChIKeyRBNLJCOVMCUCOG-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.72
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

tetratriacontane-1,17-dithiol
CID 57207387
undecane-1,4,8,11-tetrathiol
CID 57041789
3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
CID 20502926
nonane-1,8-dithiol
CID 151049978
5,10-bis(sulfanyl)decanoic acid
CID 87537400
pentane-1,2,5-trithiol
CID 87093666
tetracosane-1,24-dithiol
CID 87293915
octatriacontane-1,38-dithiol
CID 154319638
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
10-methylundecane-1-thiol
CID 18538216
10-amino-9-methyldecane-1-thiol
CID 87559449
1-aminopentane-1,5-dithiol;hydroiodide
CID 175503451

Frequently Asked Questions

What is the IUPAC name of 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol?
The IUPAC name of 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol (CID 21488227) is 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol.
What is the SMILES notation for 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol?
The canonical SMILES for 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol is SCCCCCCC(S)COCC(S)CCCCCCS.
What is the InChIKey of 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol?
The InChIKey is RBNLJCOVMCUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS4/c18-11-7-3-1-5-9-15(20)13-17-14-16(21)10-6-2-4-8-12-19/h15-16,18-21H,1-14H2.
What are the key properties of 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol?
8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol has a molecular weight of 370.72 g/mol, XLogP of 5.36, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol is sourced from PubChem (CID 21488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).