2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid

C9H15NO3S — CID 22950977

IUPAC2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid
SMILESCC1CCN(C)C(=O)C(CC(=O)O)S1
InChIInChI=1S/C9H15NO3S/c1-6-3-4-10(2)9(13)7(14-6)5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyRLKWOCBCYIPSHE-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.81
Rot. Bonds2

About 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid

2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid (PubChem CID 22950977) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid
PubChem CID22950977
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid
SMILESCC1CCN(C)C(=O)C(CC(=O)O)S1
InChIInChI=1S/C9H15NO3S/c1-6-3-4-10(2)9(13)7(14-6)5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyRLKWOCBCYIPSHE-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid?
The IUPAC name of 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid (CID 22950977) is 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid.
What is the SMILES notation for 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid?
The canonical SMILES for 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid is CC1CCN(C)C(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid?
The InChIKey is RLKWOCBCYIPSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6-3-4-10(2)9(13)7(14-6)5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid?
2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid has a molecular weight of 217.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid is sourced from PubChem (CID 22950977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).