(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid

C9H17NO4S — CID 7021994

IUPAC(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyPFROBWBWLBKUAR-QMMMGPOBSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds3

About (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid

(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid (PubChem CID 7021994) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
PubChem CID7021994
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyPFROBWBWLBKUAR-QMMMGPOBSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid (CID 7021994) is (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
The InChIKey is PFROBWBWLBKUAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid?
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 7021994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).