1,4-oxathiepane-6-carboxylic acid

C6H10O3S — CID 117274231

IUPAC1,4-oxathiepane-6-carboxylic acid
SMILESO=C(O)C1COCCSC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-3-9-1-2-10-4-5/h5H,1-4H2,(H,7,8)
InChIKeyVNUVJJBAKQWCPY-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.45
Rot. Bonds1

About 1,4-oxathiepane-6-carboxylic acid

1,4-oxathiepane-6-carboxylic acid (PubChem CID 117274231) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1,4-oxathiepane-6-carboxylic acid.

Molecular Properties

Compound Name1,4-oxathiepane-6-carboxylic acid
PubChem CID117274231
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name1,4-oxathiepane-6-carboxylic acid
SMILESO=C(O)C1COCCSC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-3-9-1-2-10-4-5/h5H,1-4H2,(H,7,8)
InChIKeyVNUVJJBAKQWCPY-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-oxane-3-carboxylic acid
CID 42554318
(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
CID 68653290
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159784262
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444452
3-(oxane-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62758263
2-(1,4-oxathian-2-yl)acetic acid
CID 83669412
(3S,5S)-5-hydroxyoxane-3-carboxylic acid
CID 68653500
(3R,5R)-5-hydroxyoxane-3-carboxylic acid
CID 68653499
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
thian-3-yl oxetane-3-carboxylate
CID 130637476
3-sulfanylthiane-4-carboxylic acid
CID 139880190
2-methyl-3-(oxolane-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791448

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiepane-6-carboxylic acid?
The IUPAC name of 1,4-oxathiepane-6-carboxylic acid (CID 117274231) is 1,4-oxathiepane-6-carboxylic acid.
What is the SMILES notation for 1,4-oxathiepane-6-carboxylic acid?
The canonical SMILES for 1,4-oxathiepane-6-carboxylic acid is O=C(O)C1COCCSC1.
What is the InChIKey of 1,4-oxathiepane-6-carboxylic acid?
The InChIKey is VNUVJJBAKQWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-6(8)5-3-9-1-2-10-4-5/h5H,1-4H2,(H,7,8).
What are the key properties of 1,4-oxathiepane-6-carboxylic acid?
1,4-oxathiepane-6-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiepane-6-carboxylic acid is sourced from PubChem (CID 117274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).