(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide

C15H27BrO3S — CID 25058623

IUPAC(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
SMILESCCOC(=O)C[S+](C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C.[Br-]
InChIInChI=1S/C15H27O3S.BrH/c1-6-18-11(16)9-19(5)12-10-7-8-15(4,13(12)17)14(10,2)3;/h10,12-13,17H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,12-,13-,15+,19?;/m1./s1
InChIKeyYYANHJDISLRDAP-WZRZRHORSA-M
MW367.35 g/mol
LogP-1.01
Rot. Bonds4

About (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide

(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide (PubChem CID 25058623) has the molecular formula C15H27BrO3S and a molecular weight of 367.35 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
PubChem CID25058623
Molecular FormulaC15H27BrO3S
Molecular Weight367.35 g/mol
Exact Mass366.09
IUPAC Name(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
SMILESCCOC(=O)C[S+](C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C.[Br-]
InChIInChI=1S/C15H27O3S.BrH/c1-6-18-11(16)9-19(5)12-10-7-8-15(4,13(12)17)14(10,2)3;/h10,12-13,17H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,12-,13-,15+,19?;/m1./s1
InChIKeyYYANHJDISLRDAP-WZRZRHORSA-M
XLogP-1.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide?
The IUPAC name of (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide (CID 25058623) is (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide is CCOC(=O)C[S+](C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C.[Br-].
What is the InChIKey of (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide?
The InChIKey is YYANHJDISLRDAP-WZRZRHORSA-M. The full InChI is InChI=1S/C15H27O3S.BrH/c1-6-18-11(16)9-19(5)12-10-7-8-15(4,13(12)17)14(10,2)3;/h10,12-13,17H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,12-,13-,15+,19?;/m1./s1.
What are the key properties of (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide?
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide has a molecular weight of 367.35 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide is sourced from PubChem (CID 25058623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).