2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid

C8H14O5S — CID 82392200

IUPAC2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid
SMILESCOC1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C8H14O5S/c1-13-7-2-3-14(11,12)5-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyNHUDWUXSAQPGJT-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.09
Rot. Bonds3

About 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid

2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid (PubChem CID 82392200) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid
PubChem CID82392200
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid
SMILESCOC1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C8H14O5S/c1-13-7-2-3-14(11,12)5-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyNHUDWUXSAQPGJT-UHFFFAOYSA-N
XLogP-0.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
3-(1,1-Dioxothian-4-yl)-2-fluoro-2-methylpropanoic acid
CID 105500268
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoro-3-hydroxypropanoate
CID 105510381
3-(1,1-Dioxothian-4-yl)-2-methylpropanoic acid
CID 23532965
2-(1,1-Dioxo-1lambda6-thian-3-yl)acetic acid
CID 63908906
Dimethyl 1,1-dioxothiane-2,3-dicarboxylate
CID 123275552
2-Methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
CID 150498560
2-Ethyl-1-(oxan-4-ylsulfonyl)cyclopropane-1-carboxylic acid
CID 175183534
Methyl 4-methyl-1,1-dioxothiane-2-carboxylate
CID 11424291
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
2-(1,1-Dioxothiolan-3-yl)-4-methoxybutanoic acid
CID 61129123

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid?
The IUPAC name of 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid (CID 82392200) is 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid?
The canonical SMILES for 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid is COC1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid?
The InChIKey is NHUDWUXSAQPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-7-2-3-14(11,12)5-6(7)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid?
2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid has a molecular weight of 222.26 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,1-dioxothian-3-yl)acetic acid is sourced from PubChem (CID 82392200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).