cyclotetradec-2-yne-1,7-dithiol

C14H24S2 — CID 175785441

IUPACcyclotetradec-2-yne-1,7-dithiol
SMILESSC1C#CCCCC(S)CCCCCCC1
InChIInChI=1S/C14H24S2/c15-13-9-5-2-1-3-6-10-14(16)12-8-4-7-11-13/h13-16H,1-7,9-11H2
InChIKeyFIKFSZANNCBYSU-UHFFFAOYSA-N
MW256.48 g/mol
LogP4.50
Rot. Bonds

About cyclotetradec-2-yne-1,7-dithiol

cyclotetradec-2-yne-1,7-dithiol (PubChem CID 175785441) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is cyclotetradec-2-yne-1,7-dithiol.

Molecular Properties

Compound Namecyclotetradec-2-yne-1,7-dithiol
PubChem CID175785441
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Namecyclotetradec-2-yne-1,7-dithiol
SMILESSC1C#CCCCC(S)CCCCCCC1
InChIInChI=1S/C14H24S2/c15-13-9-5-2-1-3-6-10-14(16)12-8-4-7-11-13/h13-16H,1-7,9-11H2
InChIKeyFIKFSZANNCBYSU-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-iodocyclooctyne
CID 174879521
cis-(1R,2S)-cycloheptane-1,2-dithiol
CID 102083621
3-cyclohexylcycloundecyne
CID 21224664
3-ethylcyclohexyne
CID 91334359
4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene
CID 123449003
(2R)-2-[(1S)-cyclooct-2-yn-1-yl]-2-hydroxyacetic acid
CID 124561894
cyclooctyne;cyclopropane
CID 175311188
5-methylcyclooctane-1-thiol
CID 71417831
2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid
CID 89261777
3-methylcyclopentadec-1-en-8-yne
CID 123715126
bromo(cyclohexyl)tin
CID 70399300
cyclononadec-8-yne-1-carboxamide
CID 140560810

Frequently Asked Questions

What is the IUPAC name of cyclotetradec-2-yne-1,7-dithiol?
The IUPAC name of cyclotetradec-2-yne-1,7-dithiol (CID 175785441) is cyclotetradec-2-yne-1,7-dithiol.
What is the SMILES notation for cyclotetradec-2-yne-1,7-dithiol?
The canonical SMILES for cyclotetradec-2-yne-1,7-dithiol is SC1C#CCCCC(S)CCCCCCC1.
What is the InChIKey of cyclotetradec-2-yne-1,7-dithiol?
The InChIKey is FIKFSZANNCBYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c15-13-9-5-2-1-3-6-10-14(16)12-8-4-7-11-13/h13-16H,1-7,9-11H2.
What are the key properties of cyclotetradec-2-yne-1,7-dithiol?
cyclotetradec-2-yne-1,7-dithiol has a molecular weight of 256.48 g/mol, XLogP of 4.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclotetradec-2-yne-1,7-dithiol is sourced from PubChem (CID 175785441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).