11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol

C46H94S4 — CID 57048669

IUPAC11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCS)C(S)(CCCCCCCCCCS)CCCCCCCCCCCCS
InChIInChI=1S/C46H94S4/c1-2-3-4-5-6-7-8-9-12-17-24-31-38-45(39-32-25-18-23-30-37-44-49)46(50,41-34-27-20-14-16-22-29-36-43-48)40-33-26-19-13-10-11-15-21-28-35-42-47/h45,47-50H,2-44H2,1H3
InChIKeyBFIOGJSUMMECLK-UHFFFAOYSA-N
MW775.53 g/mol
LogP17.68
Rot. Bonds44

About 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol

11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol (PubChem CID 57048669) has the molecular formula C46H94S4 and a molecular weight of 775.53 g/mol. Its IUPAC name is 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol.

Molecular Properties

Compound Name11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
PubChem CID57048669
Molecular FormulaC46H94S4
Molecular Weight775.53 g/mol
Exact Mass774.62
IUPAC Name11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCS)C(S)(CCCCCCCCCCS)CCCCCCCCCCCCS
InChIInChI=1S/C46H94S4/c1-2-3-4-5-6-7-8-9-12-17-24-31-38-45(39-32-25-18-23-30-37-44-49)46(50,41-34-27-20-14-16-22-29-36-43-48)40-33-26-19-13-10-11-15-21-28-35-42-47/h45,47-50H,2-44H2,1H3
InChIKeyBFIOGJSUMMECLK-UHFFFAOYSA-N
XLogP17.68
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.53
LogP ≤ 517.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-undecyltridecane-1,5,13-trithiol
CID 56992537
9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
4-tert-butyldecane-1-thiol
CID 88900785
5-pentyldodecane-1-thiol
CID 57231870
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
decane-1-thiol
CID 8917
dodecane-1-thiol
CID 8195
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
tetratriacontane-1,17-dithiol
CID 57207387
5-butyltetradecane-1-thiol
CID 57296634

Frequently Asked Questions

What is the IUPAC name of 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol?
The IUPAC name of 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol (CID 57048669) is 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol.
What is the SMILES notation for 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol?
The canonical SMILES for 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol is CCCCCCCCCCCCCCC(CCCCCCCCS)C(S)(CCCCCCCCCCS)CCCCCCCCCCCCS.
What is the InChIKey of 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol?
The InChIKey is BFIOGJSUMMECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94S4/c1-2-3-4-5-6-7-8-9-12-17-24-31-38-45(39-32-25-18-23-30-37-44-49)46(50,41-34-27-20-14-16-22-29-36-43-48)40-33-26-19-13-10-11-15-21-28-35-42-47/h45,47-50H,2-44H2,1H3.
What are the key properties of 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol?
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol has a molecular weight of 775.53 g/mol, XLogP of 17.68, 44 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol is sourced from PubChem (CID 57048669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).