(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid

C8H12O3S — CID 67328482

IUPAC(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCCS[C@@H]1COCC=C1C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-12-7-5-11-4-3-6(7)8(9)10/h3,7H,2,4-5H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyBMWDIFIQWHLBNT-SSDOTTSWSA-N
MW188.25 g/mol
LogP1.15
Rot. Bonds3

About (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid

(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 67328482) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID67328482
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCCS[C@@H]1COCC=C1C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-12-7-5-11-4-3-6(7)8(9)10/h3,7H,2,4-5H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyBMWDIFIQWHLBNT-SSDOTTSWSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 67328482) is (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is CCS[C@@H]1COCC=C1C(=O)O.
What is the InChIKey of (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is BMWDIFIQWHLBNT-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-12-7-5-11-4-3-6(7)8(9)10/h3,7H,2,4-5H2,1H3,(H,9,10)/t7-/m1/s1.
What are the key properties of (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid has a molecular weight of 188.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 67328482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).