2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol

C22H46S6 — CID 167690782

IUPAC2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
SMILESCCCCCCC(CCCSCCS)(CCCSCCS)CCCSCCS
InChIInChI=1S/C22H46S6/c1-2-3-4-5-9-22(10-6-16-26-19-13-23,11-7-17-27-20-14-24)12-8-18-28-21-15-25/h23-25H,2-21H2,1H3
InChIKeyXTXNYVQNDCYQRK-UHFFFAOYSA-N
MW503.01 g/mol
LogP8.27
Rot. Bonds23

About 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol

2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol (PubChem CID 167690782) has the molecular formula C22H46S6 and a molecular weight of 503.01 g/mol. Its IUPAC name is 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
PubChem CID167690782
Molecular FormulaC22H46S6
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
SMILESCCCCCCC(CCCSCCS)(CCCSCCS)CCCSCCS
InChIInChI=1S/C22H46S6/c1-2-3-4-5-9-22(10-6-16-26-19-13-23,11-7-17-27-20-14-24)12-8-18-28-21-15-25/h23-25H,2-21H2,1H3
InChIKeyXTXNYVQNDCYQRK-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 58.27
H-Bond Donors ≤ 53
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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Related Compounds

2-dodecylsulfanylethanethiol
CID 19846581
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568
2-butylsulfanylethanethiol
CID 3613970
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
9-pentylsulfanylnonane-1-thiol
CID 107766456
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol?
The IUPAC name of 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol (CID 167690782) is 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol?
The canonical SMILES for 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol is CCCCCCC(CCCSCCS)(CCCSCCS)CCCSCCS.
What is the InChIKey of 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol?
The InChIKey is XTXNYVQNDCYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46S6/c1-2-3-4-5-9-22(10-6-16-26-19-13-23,11-7-17-27-20-14-24)12-8-18-28-21-15-25/h23-25H,2-21H2,1H3.
What are the key properties of 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol?
2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol has a molecular weight of 503.01 g/mol, XLogP of 8.27, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol is sourced from PubChem (CID 167690782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).