(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid

C9H17NO2S — CID 91288557

IUPAC(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1CC(C)(C)SC[C@@H](C(=O)O)N1
InChIInChI=1S/C9H17NO2S/c1-6-4-9(2,3)13-5-7(10-6)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyXDNCMNYEQMTTIC-MLWJPKLSSA-N
MW203.31 g/mol
LogP1.33
Rot. Bonds1

About (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid

(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid (PubChem CID 91288557) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid
PubChem CID91288557
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1CC(C)(C)SC[C@@H](C(=O)O)N1
InChIInChI=1S/C9H17NO2S/c1-6-4-9(2,3)13-5-7(10-6)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyXDNCMNYEQMTTIC-MLWJPKLSSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid (CID 91288557) is (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid is CC1CC(C)(C)SC[C@@H](C(=O)O)N1.
What is the InChIKey of (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
The InChIKey is XDNCMNYEQMTTIC-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6-4-9(2,3)13-5-7(10-6)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6?,7-/m0/s1.
What are the key properties of (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid?
(3R)-5,7,7-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 (3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 91288557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).