(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide

C9H19O3PSTl- — CID 58512073

IUPAC(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
SMILESCCOC(=O)C1CCC(O[Tl])CC1.P.[SH-]
InChIInChI=1S/C9H15O3.H3P.H2S.Tl/c1-2-12-9(11)7-3-5-8(10)6-4-7;;;/h7-8H,2-6H2,1H3;1H3;1H2;/q-1;;;+1/p-1
InChIKeyZQMOJBDXZMKEDQ-UHFFFAOYSA-M
MW442.67 g/mol
LogP1.00
Rot. Bonds3

About (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide

(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide (PubChem CID 58512073) has the molecular formula C9H19O3PSTl- and a molecular weight of 442.67 g/mol. Its IUPAC name is (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide.

Molecular Properties

Compound Name(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
PubChem CID58512073
Molecular FormulaC9H19O3PSTl-
Molecular Weight442.67 g/mol
Exact Mass443.05
IUPAC Name(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
SMILESCCOC(=O)C1CCC(O[Tl])CC1.P.[SH-]
InChIInChI=1S/C9H15O3.H3P.H2S.Tl/c1-2-12-9(11)7-3-5-8(10)6-4-7;;;/h7-8H,2-6H2,1H3;1H3;1H2;/q-1;;;+1/p-1
InChIKeyZQMOJBDXZMKEDQ-UHFFFAOYSA-M
XLogP1.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
CID 170397920
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide?
The IUPAC name of (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide (CID 58512073) is (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide.
What is the SMILES notation for (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide?
The canonical SMILES for (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide is CCOC(=O)C1CCC(O[Tl])CC1.P.[SH-].
What is the InChIKey of (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide?
The InChIKey is ZQMOJBDXZMKEDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15O3.H3P.H2S.Tl/c1-2-12-9(11)7-3-5-8(10)6-4-7;;;/h7-8H,2-6H2,1H3;1H3;1H2;/q-1;;;+1/p-1.
What are the key properties of (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide?
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide has a molecular weight of 442.67 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide is sourced from PubChem (CID 58512073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).