5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid

C10H17NO5S — CID 116814491

IUPAC5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2CCCCS2(=O)=O)O1
InChIInChI=1S/C10H17NO5S/c12-10(13)9-4-3-8(16-9)7-11-5-1-2-6-17(11,14)15/h8-9H,1-7H2,(H,12,13)
InChIKeyKSHVLPHMYOELCZ-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.04
Rot. Bonds3

About 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid

5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 116814491) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid
PubChem CID116814491
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2CCCCS2(=O)=O)O1
InChIInChI=1S/C10H17NO5S/c12-10(13)9-4-3-8(16-9)7-11-5-1-2-6-17(11,14)15/h8-9H,1-7H2,(H,12,13)
InChIKeyKSHVLPHMYOELCZ-UHFFFAOYSA-N
XLogP0.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]oxolane-2-carbohydrazide
CID 63578676
5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
CID 62300127
(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 94390582
(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 178190652
5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62300814
(2R)-5-prop-2-ynyloxolane-2-carboxylic acid
CID 175215996
5-[(3-methylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62301014
5-[[4-(dimethylamino)piperidin-1-yl]methyl]oxolane-2-carboxylic acid
CID 62299960
(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 165455041
5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]oxolane-2-carboxylic acid
CID 62299054
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 79180651
5-(sulfanylmethyl)oxolane-2-carboxylic acid
CID 62298704

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid (CID 116814491) is 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CN2CCCCS2(=O)=O)O1.
What is the InChIKey of 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is KSHVLPHMYOELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c12-10(13)9-4-3-8(16-9)7-11-5-1-2-6-17(11,14)15/h8-9H,1-7H2,(H,12,13).
What are the key properties of 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid?
5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 116814491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).