1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide

C15H22O2S — CID 11032811

IUPAC1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide
SMILESO=S1(=O)CC#CCCCCCCCCCC#CC1
InChIInChI=1S/C15H22O2S/c16-18(17)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18/h1-9,14-15H2
InChIKeyMZGJRWSSDXBDSP-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.93
Rot. Bonds

About 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide

1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide (PubChem CID 11032811) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide.

Molecular Properties

Compound Name1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide
PubChem CID11032811
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide
SMILESO=S1(=O)CC#CCCCCCCCCCC#CC1
InChIInChI=1S/C15H22O2S/c16-18(17)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18/h1-9,14-15H2
InChIKeyMZGJRWSSDXBDSP-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.93
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

1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide
CID 11008860
cyclooctyne;cyclopropane
CID 175311188
cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
cyclohexacosa-1,3,14,16-tetrayne
CID 134978361
cyclododec-7-yne-1,2-dione
CID 15642696
2,12,19,29-tetraoxa-7λ6,24λ6-dithiatricyclo[28.4.0.013,18]tetratriaconta-1(34),13,15,17,30,32-hexaen-4,9,21,26-tetrayne 7,7,24,24-tetraoxide
CID 11006163
cycloundec-1-en-5-yne
CID 90875590
(513C)cyclodec-5-yn-1-one
CID 10351867
cyclooctyne;2-methylbutane
CID 167614377
1,2,3-triazacyclohexadec-10-yne
CID 142678796
cyclododec-1-en-7-yne
CID 135063116
cyclononadec-8-yne-1-carboxamide
CID 140560810

Frequently Asked Questions

What is the IUPAC name of 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide?
The IUPAC name of 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide (CID 11032811) is 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide.
What is the SMILES notation for 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide?
The canonical SMILES for 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide is O=S1(=O)CC#CCCCCCCCCCC#CC1.
What is the InChIKey of 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide?
The InChIKey is MZGJRWSSDXBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c16-18(17)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18/h1-9,14-15H2.
What are the key properties of 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide?
1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide has a molecular weight of 266.41 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ6-thiacyclohexadeca-3,14-diyne 1,1-dioxide is sourced from PubChem (CID 11032811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).