2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid

C9H17NO2S — CID 152834043

IUPAC2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1CC(C)SC(C)C(C(=O)O)N1
InChIInChI=1S/C9H17NO2S/c1-5-4-6(2)13-7(3)8(10-5)9(11)12/h5-8,10H,4H2,1-3H3,(H,11,12)
InChIKeySWZDGPIUROYNMO-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.33
Rot. Bonds1

About 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid

2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid (PubChem CID 152834043) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid
PubChem CID152834043
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1CC(C)SC(C)C(C(=O)O)N1
InChIInChI=1S/C9H17NO2S/c1-5-4-6(2)13-7(3)8(10-5)9(11)12/h5-8,10H,4H2,1-3H3,(H,11,12)
InChIKeySWZDGPIUROYNMO-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-azabicyclo[2.1.1]hexane-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid (CID 152834043) is 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid is CC1CC(C)SC(C)C(C(=O)O)N1.
What is the InChIKey of 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The InChIKey is SWZDGPIUROYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-5-4-6(2)13-7(3)8(10-5)9(11)12/h5-8,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 152834043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).