4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol

C17H36S8 — CID 175446478

IUPAC4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol
SMILESSCCCCSC(SCCCCS)(SCCCCS)SCCCCS
InChIInChI=1S/C17H36S8/c18-9-1-5-13-22-17(23-14-6-2-10-19,24-15-7-3-11-20)25-16-8-4-12-21/h18-21H,1-16H2
InChIKeyLNNLUSRPUFWSRZ-UHFFFAOYSA-N
MW497.01 g/mol
LogP7.37
Rot. Bonds20

About 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol

4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol (PubChem CID 175446478) has the molecular formula C17H36S8 and a molecular weight of 497.01 g/mol. Its IUPAC name is 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol.

Molecular Properties

Compound Name4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol
PubChem CID175446478
Molecular FormulaC17H36S8
Molecular Weight497.01 g/mol
Exact Mass496.06
IUPAC Name4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol
SMILESSCCCCSC(SCCCCS)(SCCCCS)SCCCCS
InChIInChI=1S/C17H36S8/c18-9-1-5-13-22-17(23-14-6-2-10-19,24-15-7-3-11-20)25-16-8-4-12-21/h18-21H,1-16H2
InChIKeyLNNLUSRPUFWSRZ-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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CID 153338809
11-sulfanylundecyl thiohypofluorite
CID 126693297
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CID 154319638
tetracosane-1,24-dithiol
CID 87293915
6-ethylsulfanylhexane-1-thiol
CID 23423869
4-(sulfanylmethylsulfanylmethylsulfanyl)butane-1-thiol
CID 139816252
nonane-1,9-dithiol;silver
CID 87575502
9-pentylsulfanylnonane-1-thiol
CID 107766456
4-(2-methylpropylsulfanyl)butane-1-thiol
CID 57461880
3-(disulfanyl)propane-1-thiol
CID 101216787
5-prop-2-enylsulfanylpentane-1-thiol
CID 130508037
1,1-bis[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
CID 118093150

Frequently Asked Questions

What is the IUPAC name of 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol?
The IUPAC name of 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol (CID 175446478) is 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol.
What is the SMILES notation for 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol?
The canonical SMILES for 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol is SCCCCSC(SCCCCS)(SCCCCS)SCCCCS.
What is the InChIKey of 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol?
The InChIKey is LNNLUSRPUFWSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S8/c18-9-1-5-13-22-17(23-14-6-2-10-19,24-15-7-3-11-20)25-16-8-4-12-21/h18-21H,1-16H2.
What are the key properties of 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol?
4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol has a molecular weight of 497.01 g/mol, XLogP of 7.37, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol is sourced from PubChem (CID 175446478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).