2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid

C8H14O5S — CID 115033307

IUPAC2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid
SMILESO=C(O)CC1(O)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H14O5S/c9-7(10)6-8(11)2-1-4-14(12,13)5-3-8/h11H,1-6H2,(H,9,10)
InChIKeyKCBLFXXLHOPECD-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.21
Rot. Bonds2

About 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid

2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid (PubChem CID 115033307) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid
PubChem CID115033307
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid
SMILESO=C(O)CC1(O)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H14O5S/c9-7(10)6-8(11)2-1-4-14(12,13)5-3-8/h11H,1-6H2,(H,9,10)
InChIKeyKCBLFXXLHOPECD-UHFFFAOYSA-N
XLogP-0.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
CID 115041474
3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
CID 66322761
2-(4-hydroxyoxepan-4-yl)acetic acid
CID 65081306
2-(3-hydroxy-1-methylpiperidin-3-yl)acetic acid
CID 80503158
2-(4-hydroxypiperidin-4-yl)acetic acid
CID 15565781
3-ethyl-1,1-dioxothian-3-ol
CID 83683380
benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 117272507
1,1-dioxo-3-prop-2-enylthian-3-ol
CID 165441258
2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetic acid
CID 66037412
1-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]cyclobutan-1-ol
CID 127456788
1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol
CID 115073768
acetic acid;thiolane 1,1-dioxide
CID 162314522

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid (CID 115033307) is 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid is O=C(O)CC1(O)CCCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid?
The InChIKey is KCBLFXXLHOPECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-7(10)6-8(11)2-1-4-14(12,13)5-3-8/h11H,1-6H2,(H,9,10).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid?
2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid has a molecular weight of 222.26 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetic acid is sourced from PubChem (CID 115033307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).