2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid

C9H11NO3S — CID 83871644

IUPAC2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid
SMILESO=C(O)Cc1onc2c1CCSCC2
InChIInChI=1S/C9H11NO3S/c11-9(12)5-8-6-1-3-14-4-2-7(6)10-13-8/h1-5H2,(H,11,12)
InChIKeyKEIUJAXAUPNMIU-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.13
Rot. Bonds2

About 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid

2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid (PubChem CID 83871644) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid
PubChem CID83871644
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid
SMILESO=C(O)Cc1onc2c1CCSCC2
InChIInChI=1S/C9H11NO3S/c11-9(12)5-8-6-1-3-14-4-2-7(6)10-13-8/h1-5H2,(H,11,12)
InChIKeyKEIUJAXAUPNMIU-UHFFFAOYSA-N
XLogP1.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid?
The IUPAC name of 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid (CID 83871644) is 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid?
The canonical SMILES for 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid is O=C(O)Cc1onc2c1CCSCC2.
What is the InChIKey of 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid?
The InChIKey is KEIUJAXAUPNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-9(12)5-8-6-1-3-14-4-2-7(6)10-13-8/h1-5H2,(H,11,12).
What are the key properties of 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid?
2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid has a molecular weight of 213.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,7,8-tetrahydrothiepino[4,5-c][1,2]oxazol-3-yl)acetic acid is sourced from PubChem (CID 83871644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).