(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate

C9H15NO4S — CID 7047607

IUPAC(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
SMILESCC(C)[C@H]([NH2+][C@H]1C=CS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyXKRRWBGVNOXMOZ-YUMQZZPRSA-N
MW233.29 g/mol
LogP-2.37
Rot. Bonds4

About (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate

(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate (PubChem CID 7047607) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
PubChem CID7047607
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
SMILESCC(C)[C@H]([NH2+][C@H]1C=CS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyXKRRWBGVNOXMOZ-YUMQZZPRSA-N
XLogP-2.37
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate (CID 7047607) is (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate is CC(C)[C@H]([NH2+][C@H]1C=CS(=O)(=O)C1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate?
The InChIKey is XKRRWBGVNOXMOZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate?
(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate has a molecular weight of 233.29 g/mol, XLogP of -2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate is sourced from PubChem (CID 7047607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).