ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate

C15H20O3S — CID 164806578

IUPACethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate
SMILESCCOC(=O)C(=S)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20O3S/c1-2-18-14(17)12(19)13(16)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3
InChIKeyCTAKYZNWRGDMPZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.70
Rot. Bonds4

About ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate

ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate (PubChem CID 164806578) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate
PubChem CID164806578
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate
SMILESCCOC(=O)C(=S)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20O3S/c1-2-18-14(17)12(19)13(16)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3
InChIKeyCTAKYZNWRGDMPZ-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
CID 54732525
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium
CID 6711746
ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate
CID 10858902
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
1-(1-adamantyl)pentan-1-one
CID 526927
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862
bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium
CID 54735951
N-(1-aminobutan-2-yl)adamantane-1-carboxamide
CID 63754089
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate (CID 164806578) is ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate is CCOC(=O)C(=S)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate?
The InChIKey is CTAKYZNWRGDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-18-14(17)12(19)13(16)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate?
ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate has a molecular weight of 280.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate is sourced from PubChem (CID 164806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).