[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol

C12H22S8 — CID 57056579

IUPAC[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CSSCC2CSC(CS)CS2)CS1
InChIInChI=1S/C12H22S8/c13-1-9-3-17-11(5-15-9)7-19-20-8-12-6-16-10(2-14)4-18-12/h9-14H,1-8H2
InChIKeyQBCKGHQTMZNXAT-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.66
Rot. Bonds7

About [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol

[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol (PubChem CID 57056579) has the molecular formula C12H22S8 and a molecular weight of 422.84 g/mol. Its IUPAC name is [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
PubChem CID57056579
Molecular FormulaC12H22S8
Molecular Weight422.84 g/mol
Exact Mass421.95
IUPAC Name[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CSSCC2CSC(CS)CS2)CS1
InChIInChI=1S/C12H22S8/c13-1-9-3-17-11(5-15-9)7-19-20-8-12-6-16-10(2-14)4-18-12/h9-14H,1-8H2
InChIKeyQBCKGHQTMZNXAT-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol (CID 57056579) is [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol is SCC1CSC(CSSCC2CSC(CS)CS2)CS1.
What is the InChIKey of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?
The InChIKey is QBCKGHQTMZNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S8/c13-1-9-3-17-11(5-15-9)7-19-20-8-12-6-16-10(2-14)4-18-12/h9-14H,1-8H2.
What are the key properties of [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol?
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol has a molecular weight of 422.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 57056579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).