1,3,6,10-tetrathiacyclododeca-4,11-diyne

C8H8S4 — CID 10561587

IUPAC1,3,6,10-tetrathiacyclododeca-4,11-diyne
SMILESC1#CSCSC#CSCCCS1
InChIInChI=1S/C8H8S4/c1-2-9-4-6-11-8-12-7-5-10-3-1/h1-3,8H2
InChIKeyAGLQZRSMGGEISG-UHFFFAOYSA-N
MW232.42 g/mol
LogP3.12
Rot. Bonds

About 1,3,6,10-tetrathiacyclododeca-4,11-diyne

1,3,6,10-tetrathiacyclododeca-4,11-diyne (PubChem CID 10561587) has the molecular formula C8H8S4 and a molecular weight of 232.42 g/mol. Its IUPAC name is 1,3,6,10-tetrathiacyclododeca-4,11-diyne.

Molecular Properties

Compound Name1,3,6,10-tetrathiacyclododeca-4,11-diyne
PubChem CID10561587
Molecular FormulaC8H8S4
Molecular Weight232.42 g/mol
Exact Mass231.95
IUPAC Name1,3,6,10-tetrathiacyclododeca-4,11-diyne
SMILESC1#CSCSC#CSCCCS1
InChIInChI=1S/C8H8S4/c1-2-9-4-6-11-8-12-7-5-10-3-1/h1-3,8H2
InChIKeyAGLQZRSMGGEISG-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10732137
1,4,7,10,13,16,19,22-octathiacyclotetracosa-5,11,17,23-tetrayne
CID 5231859
1,5-dithiacyclohexadeca-6,15-diyne
CID 11010471
4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne
CID 102589937
1,3,7,9-tetrathiacyclododecane
CID 102316759
1,5-dithiocane
CID 5259509
1,3,6,10-tetrathiacyclododecane
CID 14957852
tetrathiepane
CID 529755
CID 11217757
CID 11217757
1,2,6,10,11,15-hexathiacyclooctadecane
CID 12691715
1,4,8-trithiacyclotetradecane
CID 21459618
1,3-dithiane;urea
CID 21117432

Frequently Asked Questions

What is the IUPAC name of 1,3,6,10-tetrathiacyclododeca-4,11-diyne?
The IUPAC name of 1,3,6,10-tetrathiacyclododeca-4,11-diyne (CID 10561587) is 1,3,6,10-tetrathiacyclododeca-4,11-diyne.
What is the SMILES notation for 1,3,6,10-tetrathiacyclododeca-4,11-diyne?
The canonical SMILES for 1,3,6,10-tetrathiacyclododeca-4,11-diyne is C1#CSCSC#CSCCCS1.
What is the InChIKey of 1,3,6,10-tetrathiacyclododeca-4,11-diyne?
The InChIKey is AGLQZRSMGGEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S4/c1-2-9-4-6-11-8-12-7-5-10-3-1/h1-3,8H2.
What are the key properties of 1,3,6,10-tetrathiacyclododeca-4,11-diyne?
1,3,6,10-tetrathiacyclododeca-4,11-diyne has a molecular weight of 232.42 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,10-tetrathiacyclododeca-4,11-diyne is sourced from PubChem (CID 10561587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).