1,5-dithiacyclohexadeca-6,15-diyne

C14H20S2 — CID 11010471

IUPAC1,5-dithiacyclohexadeca-6,15-diyne
SMILESC1#CSCCCSC#CCCCCCCC1
InChIInChI=1S/C14H20S2/c1-2-4-6-8-11-15-13-10-14-16-12-9-7-5-3-1/h1-7,10,13-14H2
InChIKeyVRNOIKRMUKFINQ-UHFFFAOYSA-N
MW252.45 g/mol
LogP4.51
Rot. Bonds

About 1,5-dithiacyclohexadeca-6,15-diyne

1,5-dithiacyclohexadeca-6,15-diyne (PubChem CID 11010471) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 1,5-dithiacyclohexadeca-6,15-diyne.

Molecular Properties

Compound Name1,5-dithiacyclohexadeca-6,15-diyne
PubChem CID11010471
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name1,5-dithiacyclohexadeca-6,15-diyne
SMILESC1#CSCCCSC#CCCCCCCC1
InChIInChI=1S/C14H20S2/c1-2-4-6-8-11-15-13-10-14-16-12-9-7-5-3-1/h1-7,10,13-14H2
InChIKeyVRNOIKRMUKFINQ-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,9,12-tetrathiacyclohexadeca-2,10-diyne
CID 10732137
1,3,6,10-tetrathiacyclododeca-4,11-diyne
CID 10561587
cyclooctyne;cyclopropane
CID 175311188
cyclohexacosa-1,3,14,16-tetrayne
CID 134978361
1,4,7,10,13,16,19,22-octathiacyclotetracosa-5,11,17,23-tetrayne
CID 5231859
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
cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
1λ4-thiacyclohept-7-yne
CID 90375550
3,3-diiodocyclooctyne
CID 87241329
1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide
CID 11032811
1,5-ditelluracyclotetradeca-6,13-diyne
CID 10927832
cycloundec-1-en-5-yne
CID 90875590

Frequently Asked Questions

What is the IUPAC name of 1,5-dithiacyclohexadeca-6,15-diyne?
The IUPAC name of 1,5-dithiacyclohexadeca-6,15-diyne (CID 11010471) is 1,5-dithiacyclohexadeca-6,15-diyne.
What is the SMILES notation for 1,5-dithiacyclohexadeca-6,15-diyne?
The canonical SMILES for 1,5-dithiacyclohexadeca-6,15-diyne is C1#CSCCCSC#CCCCCCCC1.
What is the InChIKey of 1,5-dithiacyclohexadeca-6,15-diyne?
The InChIKey is VRNOIKRMUKFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2/c1-2-4-6-8-11-15-13-10-14-16-12-9-7-5-3-1/h1-7,10,13-14H2.
What are the key properties of 1,5-dithiacyclohexadeca-6,15-diyne?
1,5-dithiacyclohexadeca-6,15-diyne has a molecular weight of 252.45 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dithiacyclohexadeca-6,15-diyne is sourced from PubChem (CID 11010471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).