calcium bis(pentadecanethioate)

C30H58CaO2S2 — CID 141134589

IUPACcalcium bis(pentadecanethioate)
SMILESCCCCCCCCCCCCCCC([O-])=S.CCCCCCCCCCCCCCC([O-])=S.[Ca+2]
InChIInChI=1S/2C15H30OS.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyPPDHTJBSTYCATN-UHFFFAOYSA-L
MW555.00 g/mol
LogP9.15
Rot. Bonds26

About calcium bis(pentadecanethioate)

calcium bis(pentadecanethioate) (PubChem CID 141134589) has the molecular formula C30H58CaO2S2 and a molecular weight of 555.00 g/mol. Its IUPAC name is calcium bis(pentadecanethioate).

Molecular Properties

Compound Namecalcium bis(pentadecanethioate)
PubChem CID141134589
Molecular FormulaC30H58CaO2S2
Molecular Weight555.00 g/mol
Exact Mass554.35
IUPAC Namecalcium bis(pentadecanethioate)
SMILESCCCCCCCCCCCCCCC([O-])=S.CCCCCCCCCCCCCCC([O-])=S.[Ca+2]
InChIInChI=1S/2C15H30OS.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyPPDHTJBSTYCATN-UHFFFAOYSA-L
XLogP9.15
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tridecane-7-thione
CID 13433382
octadecane-9,10-dithione
CID 118647989
tricosane-12-thione
CID 175705265
calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
aluminum;calcium;bis(octadecanoate)
CID 19387726
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
nonanethioyl chloride
CID 54550885

Frequently Asked Questions

What is the IUPAC name of calcium bis(pentadecanethioate)?
The IUPAC name of calcium bis(pentadecanethioate) (CID 141134589) is calcium bis(pentadecanethioate).
What is the SMILES notation for calcium bis(pentadecanethioate)?
The canonical SMILES for calcium bis(pentadecanethioate) is CCCCCCCCCCCCCCC([O-])=S.CCCCCCCCCCCCCCC([O-])=S.[Ca+2].
What is the InChIKey of calcium bis(pentadecanethioate)?
The InChIKey is PPDHTJBSTYCATN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H30OS.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);/q;;+2/p-2.
What are the key properties of calcium bis(pentadecanethioate)?
calcium bis(pentadecanethioate) has a molecular weight of 555.00 g/mol, XLogP of 9.15, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(pentadecanethioate) is sourced from PubChem (CID 141134589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).