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

C12H21NO4S — CID 54902153

IUPAC2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-18(16,17)9-7-13/h10-11H,1-9H2,(H,14,15)
InChIKeyZWNRCHDFUAXGJD-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds3

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

2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid (PubChem CID 54902153) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
PubChem CID54902153
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-18(16,17)9-7-13/h10-11H,1-9H2,(H,14,15)
InChIKeyZWNRCHDFUAXGJD-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid (CID 54902153) is 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid is O=C(O)C(C1CCCCC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The InChIKey is ZWNRCHDFUAXGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-18(16,17)9-7-13/h10-11H,1-9H2,(H,14,15).
What are the key properties of 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid is sourced from PubChem (CID 54902153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).