dodec-1-yne-1-thiol

C12H22S — CID 21451189

IUPACdodec-1-yne-1-thiol
SMILESCCCCCCCCCCC#CS
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-10H2,1H3
InChIKeyRXKDEESSPMVANG-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.41
Rot. Bonds8

About dodec-1-yne-1-thiol

dodec-1-yne-1-thiol (PubChem CID 21451189) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is dodec-1-yne-1-thiol.

Molecular Properties

Compound Namedodec-1-yne-1-thiol
PubChem CID21451189
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Namedodec-1-yne-1-thiol
SMILESCCCCCCCCCCC#CS
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-10H2,1H3
InChIKeyRXKDEESSPMVANG-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

henicos-8-yne
CID 22224321
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
15-iodopentadec-7-yne
CID 10496912
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
dec-1-ynylstibane
CID 173085058
1-iodoundec-1-yne
CID 22678053
oct-2-yne-1-thiol
CID 21402428
dec-1-ynylarsane
CID 173084883
1-(76Br)bromooct-1-yne
CID 11665518

Frequently Asked Questions

What is the IUPAC name of dodec-1-yne-1-thiol?
The IUPAC name of dodec-1-yne-1-thiol (CID 21451189) is dodec-1-yne-1-thiol.
What is the SMILES notation for dodec-1-yne-1-thiol?
The canonical SMILES for dodec-1-yne-1-thiol is CCCCCCCCCCC#CS.
What is the InChIKey of dodec-1-yne-1-thiol?
The InChIKey is RXKDEESSPMVANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-10H2,1H3.
What are the key properties of dodec-1-yne-1-thiol?
dodec-1-yne-1-thiol has a molecular weight of 198.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-yne-1-thiol is sourced from PubChem (CID 21451189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).