2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C14H25NO4S — CID 80519367

IUPAC2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCC1CCCC(N2CCS(=O)(=O)CC2CC(=O)O)C1
InChIInChI=1S/C14H25NO4S/c1-2-11-4-3-5-12(8-11)15-6-7-20(18,19)10-13(15)9-14(16)17/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyXAJMVQVCKUBPGZ-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.53
Rot. Bonds4

About 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519367) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519367
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCC1CCCC(N2CCS(=O)(=O)CC2CC(=O)O)C1
InChIInChI=1S/C14H25NO4S/c1-2-11-4-3-5-12(8-11)15-6-7-20(18,19)10-13(15)9-14(16)17/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyXAJMVQVCKUBPGZ-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519367) is 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCC1CCCC(N2CCS(=O)(=O)CC2CC(=O)O)C1.
What is the InChIKey of 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XAJMVQVCKUBPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-2-11-4-3-5-12(8-11)15-6-7-20(18,19)10-13(15)9-14(16)17/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 303.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylcyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).