2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid

C7H12O5S — CID 96616130

IUPAC2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H12O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeySQKTVOZUDQOQKW-RITPCOANSA-N
MW208.23 g/mol
LogP-0.74
Rot. Bonds2

About 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid

2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid (PubChem CID 96616130) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid
PubChem CID96616130
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H12O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeySQKTVOZUDQOQKW-RITPCOANSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-5-(methylsulfonyl)valeric acid
CID 203868
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-hydroxyacetic acid
CID 66289437
2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 43827535
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79418206
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
CID 79419231
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)butanoic acid
CID 79425660
2-(4-Methoxy-1,1-dioxothian-3-yl)acetic acid
CID 82392200
2-(3-Methoxy-1,1-dioxothian-4-yl)acetic acid
CID 82392202
2-(4-Hydroxy-1,1-dioxothian-3-yl)acetic acid
CID 82395414
2-(3-Hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 82395415
2-(1,1,3-Trioxothian-4-yl)acetic acid
CID 82396056

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid (CID 96616130) is 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid is O=C(O)C[C@H]1CCS(=O)(=O)C[C@@H]1O.
What is the InChIKey of 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid?
The InChIKey is SQKTVOZUDQOQKW-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid?
2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid has a molecular weight of 208.23 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid is sourced from PubChem (CID 96616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).