2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate

C15H25NO2S — CID 98525282

IUPAC2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate
SMILESCCN(CC)CCOC(=O)CS[C@H]1C2C[C@H]3C1[C@@H]3C2
InChIInChI=1S/C15H25NO2S/c1-3-16(4-2)5-6-18-13(17)9-19-15-10-7-11-12(8-10)14(11)15/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-,14?,15+/m1/s1
InChIKeyKGTLEYAIKLNKMG-PEZYGNHISA-N
MW283.44 g/mol
LogP2.26
Rot. Bonds8

About 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate

2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate (PubChem CID 98525282) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate
PubChem CID98525282
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate
SMILESCCN(CC)CCOC(=O)CS[C@H]1C2C[C@H]3C1[C@@H]3C2
InChIInChI=1S/C15H25NO2S/c1-3-16(4-2)5-6-18-13(17)9-19-15-10-7-11-12(8-10)14(11)15/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-,14?,15+/m1/s1
InChIKeyKGTLEYAIKLNKMG-PEZYGNHISA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate?
The IUPAC name of 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate (CID 98525282) is 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate is CCN(CC)CCOC(=O)CS[C@H]1C2C[C@H]3C1[C@@H]3C2.
What is the InChIKey of 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate?
The InChIKey is KGTLEYAIKLNKMG-PEZYGNHISA-N. The full InChI is InChI=1S/C15H25NO2S/c1-3-16(4-2)5-6-18-13(17)9-19-15-10-7-11-12(8-10)14(11)15/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-,14?,15+/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate?
2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate has a molecular weight of 283.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate is sourced from PubChem (CID 98525282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).