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

C9H17NO2S — CID 116654518

IUPACpropan-2-yl 1,4-thiazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-8(2)12-9(11)10-4-3-6-13-7-5-10/h8H,3-7H2,1-2H3
InChIKeyYKQOXNBFWPFVJY-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.97
Rot. Bonds1

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

propan-2-yl 1,4-thiazepane-4-carboxylate (PubChem CID 116654518) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is propan-2-yl 1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,4-thiazepane-4-carboxylate
PubChem CID116654518
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namepropan-2-yl 1,4-thiazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-8(2)12-9(11)10-4-3-6-13-7-5-10/h8H,3-7H2,1-2H3
InChIKeyYKQOXNBFWPFVJY-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,4-thiazepane-4-carboxylate?
The IUPAC name of propan-2-yl 1,4-thiazepane-4-carboxylate (CID 116654518) is propan-2-yl 1,4-thiazepane-4-carboxylate.
What is the SMILES notation for propan-2-yl 1,4-thiazepane-4-carboxylate?
The canonical SMILES for propan-2-yl 1,4-thiazepane-4-carboxylate is CC(C)OC(=O)N1CCCSCC1.
What is the InChIKey of propan-2-yl 1,4-thiazepane-4-carboxylate?
The InChIKey is YKQOXNBFWPFVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)12-9(11)10-4-3-6-13-7-5-10/h8H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 1,4-thiazepane-4-carboxylate?
propan-2-yl 1,4-thiazepane-4-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 116654518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).