2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane

C14H26S4 — CID 11723677

IUPAC2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane
SMILESC1CCC(CCSSCCC2CCCCS2)SC1
InChIInChI=1S/C14H26S4/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14/h13-14H,1-12H2
InChIKeyOEXGNGRRNZWWNO-UHFFFAOYSA-N
MW322.63 g/mol
LogP5.72
Rot. Bonds7

About 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane

2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane (PubChem CID 11723677) has the molecular formula C14H26S4 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane.

Molecular Properties

Compound Name2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane
PubChem CID11723677
Molecular FormulaC14H26S4
Molecular Weight322.63 g/mol
Exact Mass322.09
IUPAC Name2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane
SMILESC1CCC(CCSSCCC2CCCCS2)SC1
InChIInChI=1S/C14H26S4/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14/h13-14H,1-12H2
InChIKeyOEXGNGRRNZWWNO-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane?
The IUPAC name of 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane (CID 11723677) is 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane.
What is the SMILES notation for 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane?
The canonical SMILES for 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane is C1CCC(CCSSCCC2CCCCS2)SC1.
What is the InChIKey of 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane?
The InChIKey is OEXGNGRRNZWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S4/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14/h13-14H,1-12H2.
What are the key properties of 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane?
2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane has a molecular weight of 322.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(thian-2-yl)ethyldisulfanyl]ethyl]thiane is sourced from PubChem (CID 11723677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).