calcium;dodecane-1-thiol;carbonate

C13H26CaO3S — CID 175411308

IUPACcalcium;dodecane-1-thiol;carbonate
SMILESCCCCCCCCCCCCS.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C12H26S.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3)4;/h13H,2-12H2,1H3;(H2,2,3,4);/q;;+2/p-2
InChIKeyGLLZYRXMOBTETC-UHFFFAOYSA-L
MW302.49 g/mol
LogP2.01
Rot. Bonds10

About calcium;dodecane-1-thiol;carbonate

calcium;dodecane-1-thiol;carbonate (PubChem CID 175411308) has the molecular formula C13H26CaO3S and a molecular weight of 302.49 g/mol. Its IUPAC name is calcium;dodecane-1-thiol;carbonate.

Molecular Properties

Compound Namecalcium;dodecane-1-thiol;carbonate
PubChem CID175411308
Molecular FormulaC13H26CaO3S
Molecular Weight302.49 g/mol
Exact Mass302.12
IUPAC Namecalcium;dodecane-1-thiol;carbonate
SMILESCCCCCCCCCCCCS.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C12H26S.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3)4;/h13H,2-12H2,1H3;(H2,2,3,4);/q;;+2/p-2
InChIKeyGLLZYRXMOBTETC-UHFFFAOYSA-L
XLogP2.01
TPSA63.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decane-1-thiol acetate
CID 22212628
dodecane-1-thiol;methanol
CID 160961310
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
propanoic acid;tetradecane-1-thiol
CID 174688492
dodecane-1-thiol;ethanol
CID 87337788
ethanol;tetradecane-1-thiol
CID 174895304
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
dodecane-1-thiol;palladium
CID 174472866

Frequently Asked Questions

What is the IUPAC name of calcium;dodecane-1-thiol;carbonate?
The IUPAC name of calcium;dodecane-1-thiol;carbonate (CID 175411308) is calcium;dodecane-1-thiol;carbonate.
What is the SMILES notation for calcium;dodecane-1-thiol;carbonate?
The canonical SMILES for calcium;dodecane-1-thiol;carbonate is CCCCCCCCCCCCS.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;dodecane-1-thiol;carbonate?
The InChIKey is GLLZYRXMOBTETC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26S.CH2O3.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3)4;/h13H,2-12H2,1H3;(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;dodecane-1-thiol;carbonate?
calcium;dodecane-1-thiol;carbonate has a molecular weight of 302.49 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecane-1-thiol;carbonate is sourced from PubChem (CID 175411308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).