2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid

C11H19NO2S — CID 131114883

IUPAC2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid
SMILESCC1CSCCN(C(C(=O)O)C2CC2)C1
InChIInChI=1S/C11H19NO2S/c1-8-6-12(4-5-15-7-8)10(11(13)14)9-2-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyUZQYNJUGWNRWOP-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.53
Rot. Bonds3

About 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid

2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid (PubChem CID 131114883) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid
PubChem CID131114883
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid
SMILESCC1CSCCN(C(C(=O)O)C2CC2)C1
InChIInChI=1S/C11H19NO2S/c1-8-6-12(4-5-15-7-8)10(11(13)14)9-2-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyUZQYNJUGWNRWOP-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid (CID 131114883) is 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid is CC1CSCCN(C(C(=O)O)C2CC2)C1.
What is the InChIKey of 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid?
The InChIKey is UZQYNJUGWNRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8-6-12(4-5-15-7-8)10(11(13)14)9-2-3-9/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid?
2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid has a molecular weight of 229.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid is sourced from PubChem (CID 131114883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).