4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol

C24H36O2S4 — CID 170561244

IUPAC4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol
SMILESSCCCCOc1c(CCCS)ccc2c(OCCCCS)c(CCCS)ccc12
InChIInChI=1S/C24H36O2S4/c27-15-3-1-13-25-23-19(7-5-17-29)9-12-22-21(23)11-10-20(8-6-18-30)24(22)26-14-2-4-16-28/h9-12,27-30H,1-8,13-18H2
InChIKeyNJVOGAPFNCYVHH-UHFFFAOYSA-N
MW484.82 g/mol
LogP6.74
Rot. Bonds16

About 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol

4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol (PubChem CID 170561244) has the molecular formula C24H36O2S4 and a molecular weight of 484.82 g/mol. Its IUPAC name is 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol.

Molecular Properties

Compound Name4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol
PubChem CID170561244
Molecular FormulaC24H36O2S4
Molecular Weight484.82 g/mol
Exact Mass484.16
IUPAC Name4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol
SMILESSCCCCOc1c(CCCS)ccc2c(OCCCCS)c(CCCS)ccc12
InChIInChI=1S/C24H36O2S4/c27-15-3-1-13-25-23-19(7-5-17-29)9-12-22-21(23)11-10-20(8-6-18-30)24(22)26-14-2-4-16-28/h9-12,27-30H,1-8,13-18H2
InChIKeyNJVOGAPFNCYVHH-UHFFFAOYSA-N
XLogP6.74
TPSA18.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.82
LogP ≤ 56.74
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol?
The IUPAC name of 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol (CID 170561244) is 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol.
What is the SMILES notation for 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol?
The canonical SMILES for 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol is SCCCCOc1c(CCCS)ccc2c(OCCCCS)c(CCCS)ccc12.
What is the InChIKey of 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol?
The InChIKey is NJVOGAPFNCYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S4/c27-15-3-1-13-25-23-19(7-5-17-29)9-12-22-21(23)11-10-20(8-6-18-30)24(22)26-14-2-4-16-28/h9-12,27-30H,1-8,13-18H2.
What are the key properties of 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol?
4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol has a molecular weight of 484.82 g/mol, XLogP of 6.74, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-sulfanylbutoxy)-2,6-bis(3-sulfanylpropyl)naphthalen-1-yl]oxybutane-1-thiol is sourced from PubChem (CID 170561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).