(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid

C11H13NO5S — CID 134266437

IUPAC(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid
SMILESC=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)O)/C1=C/C=C
InChIInChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/b8-5+,9-6+/t10-/m1/s1
InChIKeyMIOQNKLDPBTWDF-ZVMXJLBNSA-N
MW271.29 g/mol
LogP1.05
Rot. Bonds4

About (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid

(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid (PubChem CID 134266437) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid
PubChem CID134266437
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid
SMILESC=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)O)/C1=C/C=C
InChIInChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/b8-5+,9-6+/t10-/m1/s1
InChIKeyMIOQNKLDPBTWDF-ZVMXJLBNSA-N
XLogP1.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid?
The IUPAC name of (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid (CID 134266437) is (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid.
What is the SMILES notation for (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid?
The canonical SMILES for (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid is C=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)O)/C1=C/C=C.
What is the InChIKey of (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid?
The InChIKey is MIOQNKLDPBTWDF-ZVMXJLBNSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/b8-5+,9-6+/t10-/m1/s1.
What are the key properties of (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid?
(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid is sourced from PubChem (CID 134266437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).