propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate

C11H21NO2S — CID 107454389

IUPACpropan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NO2S/c1-9(2)14-10(13)12-6-5-11(3,4)15-8-7-12/h9H,5-8H2,1-4H3
InChIKeyXVKFCJBVMPRIGI-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.75
Rot. Bonds1

About propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate

propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate (PubChem CID 107454389) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate
PubChem CID107454389
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namepropan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NO2S/c1-9(2)14-10(13)12-6-5-11(3,4)15-8-7-12/h9H,5-8H2,1-4H3
InChIKeyXVKFCJBVMPRIGI-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate?
The IUPAC name of propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate (CID 107454389) is propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate is CC(C)OC(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate?
The InChIKey is XVKFCJBVMPRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(2)14-10(13)12-6-5-11(3,4)15-8-7-12/h9H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate?
propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 107454389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).