(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C13H16N2O3S2 — CID 104963077

IUPAC(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H16N2O3S2/c16-13(17)9-4-2-1-3-8(9)12-14-11(15-18-12)10-7-19-5-6-20-10/h1-2,8-10H,3-7H2,(H,16,17)/t8-,9+,10?/m1/s1
InChIKeyUZQIYRDDRBCUQS-ZDGBYWQASA-N
MW312.42 g/mol
LogP2.73
Rot. Bonds3

About (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963077) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104963077
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H16N2O3S2/c16-13(17)9-4-2-1-3-8(9)12-14-11(15-18-12)10-7-19-5-6-20-10/h1-2,8-10H,3-7H2,(H,16,17)/t8-,9+,10?/m1/s1
InChIKeyUZQIYRDDRBCUQS-ZDGBYWQASA-N
XLogP2.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 104963077) is (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CSCCS2)no1.
What is the InChIKey of (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UZQIYRDDRBCUQS-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H16N2O3S2/c16-13(17)9-4-2-1-3-8(9)12-14-11(15-18-12)10-7-19-5-6-20-10/h1-2,8-10H,3-7H2,(H,16,17)/t8-,9+,10?/m1/s1.
What are the key properties of (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 312.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).