2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol

C15H30S12 — CID 87499184

IUPAC2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC1SC(SCCSCCS)SC(SCCSCCS)S1
InChIInChI=1S/C15H30S12/c16-1-4-19-7-10-22-13-25-14(23-11-8-20-5-2-17)27-15(26-13)24-12-9-21-6-3-18/h13-18H,1-12H2
InChIKeyDMBYUPZHEHFOKD-UHFFFAOYSA-N
MW595.21 g/mol
LogP7.24
Rot. Bonds18

About 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol

2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 87499184) has the molecular formula C15H30S12 and a molecular weight of 595.21 g/mol. Its IUPAC name is 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol
PubChem CID87499184
Molecular FormulaC15H30S12
Molecular Weight595.21 g/mol
Exact Mass593.90
IUPAC Name2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC1SC(SCCSCCS)SC(SCCSCCS)S1
InChIInChI=1S/C15H30S12/c16-1-4-19-7-10-22-13-25-14(23-11-8-20-5-2-17)27-15(26-13)24-12-9-21-6-3-18/h13-18H,1-12H2
InChIKeyDMBYUPZHEHFOKD-UHFFFAOYSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.21
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
2-(2-sulfanylethyldisulfanyl)ethanethiol;2-(2-sulfanylethylsulfanyl)ethanethiol
CID 158899446
2-(2-aminoethylsulfanyl)ethanethiol
CID 12539289
2-sulfanylethanol;2-(2-sulfanylethylsulfanyl)ethanol
CID 159661309
2-[2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]phenyl]sulfanylethylsulfanyl]ethanethiol
CID 155249081
2-[4-(disulfanyl)butylsulfanyl]ethanethiol
CID 150312826
2-butylsulfanylethanethiol
CID 3613970
methyl-(2-sulfanylethyl)-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyl]sulfanium
CID 172790790
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-[2-[2-[2-[2-(disulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]ethanethiol
CID 162484448
[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
CID 175489740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol (CID 87499184) is 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol is SCCSCCSC1SC(SCCSCCS)SC(SCCSCCS)S1.
What is the InChIKey of 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is DMBYUPZHEHFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S12/c16-1-4-19-7-10-22-13-25-14(23-11-8-20-5-2-17)27-15(26-13)24-12-9-21-6-3-18/h13-18H,1-12H2.
What are the key properties of 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 595.21 g/mol, XLogP of 7.24, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4,6-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1,3,5-trithian-2-yl]sulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 87499184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).