1,4,9,12-tetrathiacyclohexadeca-2,10-diyne

C12H16S4 — CID 10732137

IUPAC1,4,9,12-tetrathiacyclohexadeca-2,10-diyne
SMILESC1#CSCCCCSC#CSCCCCS1
InChIInChI=1S/C12H16S4/c1-2-6-14-11-12-16-8-4-3-7-15-10-9-13-5-1/h1-8H2
InChIKeyAXYVJNGTIAFAMB-UHFFFAOYSA-N
MW288.53 g/mol
LogP4.33
Rot. Bonds

About 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne

1,4,9,12-tetrathiacyclohexadeca-2,10-diyne (PubChem CID 10732137) has the molecular formula C12H16S4 and a molecular weight of 288.53 g/mol. Its IUPAC name is 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne.

Molecular Properties

Compound Name1,4,9,12-tetrathiacyclohexadeca-2,10-diyne
PubChem CID10732137
Molecular FormulaC12H16S4
Molecular Weight288.53 g/mol
Exact Mass288.01
IUPAC Name1,4,9,12-tetrathiacyclohexadeca-2,10-diyne
SMILESC1#CSCCCCSC#CSCCCCS1
InChIInChI=1S/C12H16S4/c1-2-6-14-11-12-16-8-4-3-7-15-10-9-13-5-1/h1-8H2
InChIKeyAXYVJNGTIAFAMB-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne?
The IUPAC name of 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne (CID 10732137) is 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne.
What is the SMILES notation for 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne?
The canonical SMILES for 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne is C1#CSCCCCSC#CSCCCCS1.
What is the InChIKey of 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne?
The InChIKey is AXYVJNGTIAFAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S4/c1-2-6-14-11-12-16-8-4-3-7-15-10-9-13-5-1/h1-8H2.
What are the key properties of 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne?
1,4,9,12-tetrathiacyclohexadeca-2,10-diyne has a molecular weight of 288.53 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9,12-tetrathiacyclohexadeca-2,10-diyne is sourced from PubChem (CID 10732137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).