(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid

C13H19NO3S — CID 104962462

IUPAC(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1CSCCN1C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-8-18-7-6-14(9)12(15)10-4-2-3-5-11(10)13(16)17/h2-3,9-11H,4-8H2,1H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyYRHXSZIIHRNAPJ-ZOCYIJKUSA-N
MW269.37 g/mol
LogP1.62
Rot. Bonds2

About (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962462) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962462
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1CSCCN1C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-8-18-7-6-14(9)12(15)10-4-2-3-5-11(10)13(16)17/h2-3,9-11H,4-8H2,1H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyYRHXSZIIHRNAPJ-ZOCYIJKUSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 104962462) is (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1CSCCN1C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YRHXSZIIHRNAPJ-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-8-18-7-6-14(9)12(15)10-4-2-3-5-11(10)13(16)17/h2-3,9-11H,4-8H2,1H3,(H,16,17)/t9?,10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-methylthiomorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).