3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

C13H23NO4S — CID 3561130

IUPAC3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12(10-11-4-2-1-3-5-11)14-6-8-19(17,18)9-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyXFCAQTYMNXCILP-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.14
Rot. Bonds4

About 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (PubChem CID 3561130) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
PubChem CID3561130
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23NO4S/c15-13(16)12(10-11-4-2-1-3-5-11)14-6-8-19(17,18)9-7-14/h11-12H,1-10H2,(H,15,16)
InChIKeyXFCAQTYMNXCILP-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The IUPAC name of 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (CID 3561130) is 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is O=C(O)C(CC1CCCCC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The InChIKey is XFCAQTYMNXCILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-13(16)12(10-11-4-2-1-3-5-11)14-6-8-19(17,18)9-7-14/h11-12H,1-10H2,(H,15,16).
What are the key properties of 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is sourced from PubChem (CID 3561130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).