ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

C16H20O3S — CID 101028101

IUPACethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](COCc2ccccc2)S1
InChIInChI=1S/C16H20O3S/c1-2-19-16(17)15-10-6-9-14(20-15)12-18-11-13-7-4-3-5-8-13/h3-9,14-15H,2,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyHOUHNZMYZPIPPX-GJZGRUSLSA-N
MW292.40 g/mol
LogP3.20
Rot. Bonds6

About ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 101028101) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID101028101
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](COCc2ccccc2)S1
InChIInChI=1S/C16H20O3S/c1-2-19-16(17)15-10-6-9-14(20-15)12-18-11-13-7-4-3-5-8-13/h3-9,14-15H,2,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyHOUHNZMYZPIPPX-GJZGRUSLSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate
CID 101028113
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
ethyl 6-(phenylmethoxymethyl)-5,6-dihydro-4H-oxazine-3-carboxylate
CID 129201855
ethyl 2-(phenylmethoxymethyl)cyclobutene-1-carboxylate
CID 134964323

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 101028101) is ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)[C@@H]1CC=C[C@@H](COCc2ccccc2)S1.
What is the InChIKey of ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is HOUHNZMYZPIPPX-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-16(17)15-10-6-9-14(20-15)12-18-11-13-7-4-3-5-8-13/h3-9,14-15H,2,10-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 101028101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).