ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate

C16H26O2S2 — CID 11758843

IUPACethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCC2C[C@@H]3CC[C@H]2C3)SCCCS1
InChIInChI=1S/C16H26O2S2/c1-2-18-15(17)16(19-8-3-9-20-16)7-6-14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13+,14?/m1/s1
InChIKeyZQVUMCWHJOXVSH-AMIUJLCOSA-N
MW314.52 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate (PubChem CID 11758843) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
PubChem CID11758843
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Nameethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCC2C[C@@H]3CC[C@H]2C3)SCCCS1
InChIInChI=1S/C16H26O2S2/c1-2-18-15(17)16(19-8-3-9-20-16)7-6-14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13+,14?/m1/s1
InChIKeyZQVUMCWHJOXVSH-AMIUJLCOSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
ethyl 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanoate
CID 63683321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate (CID 11758843) is ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(CCC2C[C@@H]3CC[C@H]2C3)SCCCS1.
What is the InChIKey of ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate?
The InChIKey is ZQVUMCWHJOXVSH-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-2-18-15(17)16(19-8-3-9-20-16)7-6-14-11-12-4-5-13(14)10-12/h12-14H,2-11H2,1H3/t12-,13+,14?/m1/s1.
What are the key properties of ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 314.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 11758843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).