ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate

C10H21NO3S — CID 145044515

IUPACethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCC.COC(=O)C1=C(O)CCNC1.CS
InChIInChI=1S/C7H11NO3.C2H6.CH4S/c1-11-7(10)5-4-8-3-2-6(5)9;2*1-2/h8-9H,2-4H2,1H3;1-2H3;2H,1H3
InChIKeyIODZILRZINUSTR-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.54
Rot. Bonds1

About ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate

ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 145044515) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID145044515
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nameethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCC.COC(=O)C1=C(O)CCNC1.CS
InChIInChI=1S/C7H11NO3.C2H6.CH4S/c1-11-7(10)5-4-8-3-2-6(5)9;2*1-2/h8-9H,2-4H2,1H3;1-2H3;2H,1H3
InChIKeyIODZILRZINUSTR-UHFFFAOYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 145044515) is ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate is CC.COC(=O)C1=C(O)CCNC1.CS.
What is the InChIKey of ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is IODZILRZINUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.C2H6.CH4S/c1-11-7(10)5-4-8-3-2-6(5)9;2*1-2/h8-9H,2-4H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate?
ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 235.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;methyl 4-hydroxy-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 145044515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).