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

C6H8O3S — CID 89248977

IUPAC(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESO=C(O)C1=CCOC[C@H]1S
InChIInChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h1,5,10H,2-3H2,(H,7,8)/t5-/m1/s1
InChIKeyYLCNVYBNSKSKIJ-RXMQYKEDSA-N
MW160.19 g/mol
LogP0.33
Rot. Bonds1

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

(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 89248977) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID89248977
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESO=C(O)C1=CCOC[C@H]1S
InChIInChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h1,5,10H,2-3H2,(H,7,8)/t5-/m1/s1
InChIKeyYLCNVYBNSKSKIJ-RXMQYKEDSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydro-2H-pyran-4-carboxylic acid
CID 13415070
5-Oxo-5-(2-sulfanylethoxy)-3-(2-sulfanylethoxycarbonyl)pent-3-enoic acid
CID 54010121
(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 67328482
ethyl (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 86676958
ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 89003735
(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248975
3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 122691124
3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 122691125
5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 141159991
2-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 152370224
5-Sulfanyl-3-(2-sulfanylethoxycarbonyl)pent-2-enoic acid
CID 173439133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 89248977) is (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is O=C(O)C1=CCOC[C@H]1S.
What is the InChIKey of (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is YLCNVYBNSKSKIJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h1,5,10H,2-3H2,(H,7,8)/t5-/m1/s1.
What are the key properties of (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 89248977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).