calcium;4-dodecylphenol;hydride;sulfane

C18H34CaOS — CID 174796411

IUPACcalcium;4-dodecylphenol;hydride;sulfane
SMILESCCCCCCCCCCCCc1ccc(O)cc1.S.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H30O.Ca.H2S.2H/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;;;;/h13-16,19H,2-12H2,1H3;;1H2;;/q;+2;;2*-1
InChIKeySUYCKWHFFRLLGH-UHFFFAOYSA-N
MW338.61 g/mol
LogP5.81
Rot. Bonds11

About calcium;4-dodecylphenol;hydride;sulfane

calcium;4-dodecylphenol;hydride;sulfane (PubChem CID 174796411) has the molecular formula C18H34CaOS and a molecular weight of 338.61 g/mol. Its IUPAC name is calcium;4-dodecylphenol;hydride;sulfane.

Molecular Properties

Compound Namecalcium;4-dodecylphenol;hydride;sulfane
PubChem CID174796411
Molecular FormulaC18H34CaOS
Molecular Weight338.61 g/mol
Exact Mass338.20
IUPAC Namecalcium;4-dodecylphenol;hydride;sulfane
SMILESCCCCCCCCCCCCc1ccc(O)cc1.S.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H30O.Ca.H2S.2H/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;;;;/h13-16,19H,2-12H2,1H3;;1H2;;/q;+2;;2*-1
InChIKeySUYCKWHFFRLLGH-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
lithium;4-butylphenol;hydride
CID 174758234
tris(4-nonylphenol);phosphoric acid
CID 71361187
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479

Frequently Asked Questions

What is the IUPAC name of calcium;4-dodecylphenol;hydride;sulfane?
The IUPAC name of calcium;4-dodecylphenol;hydride;sulfane (CID 174796411) is calcium;4-dodecylphenol;hydride;sulfane.
What is the SMILES notation for calcium;4-dodecylphenol;hydride;sulfane?
The canonical SMILES for calcium;4-dodecylphenol;hydride;sulfane is CCCCCCCCCCCCc1ccc(O)cc1.S.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4-dodecylphenol;hydride;sulfane?
The InChIKey is SUYCKWHFFRLLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.Ca.H2S.2H/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;;;;/h13-16,19H,2-12H2,1H3;;1H2;;/q;+2;;2*-1.
What are the key properties of calcium;4-dodecylphenol;hydride;sulfane?
calcium;4-dodecylphenol;hydride;sulfane has a molecular weight of 338.61 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-dodecylphenol;hydride;sulfane is sourced from PubChem (CID 174796411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).