ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

C8H12O3S — CID 86676958

IUPACethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOC[C@H]1S
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3/t7-/m1/s1
InChIKeyXHDKMGANDIQFAA-SSDOTTSWSA-N
MW188.25 g/mol
LogP0.80
Rot. Bonds2

About ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 86676958) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID86676958
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOC[C@H]1S
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3/t7-/m1/s1
InChIKeyXHDKMGANDIQFAA-SSDOTTSWSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,6-dihydro-2H-pyran-4-carboxylate
CID 37819200
Methyl 6-oxo-3, 6-dihydro-2H-pyran-4-carboxylate
CID 156581849
4-Oxepincarboxylic acid, 2,3,6,7-tetrahydro-, ethyl ester
CID 549172
Ethyl 3,6-dihydro-5-mercapto-2H-pyran-4-carboxylate
CID 22026123
5-Oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid
CID 54010121
2-Sulfanylethyl 2-methylpent-2-enoate
CID 57066162
2-methylsulfanylethyl (E)-2-ethylbut-2-enoate
CID 58918146
(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 67328482
ethyl (3S)-3-(acetylsulfanyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 86676957
2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate
CID 87747410
ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 89003735
(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248977

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (CID 86676958) is ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=CCOC[C@H]1S.
What is the InChIKey of ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is XHDKMGANDIQFAA-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 86676958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).