[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate

C13H14BrNO4S — CID 2956424

IUPAC[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate
SMILESCOC(=O)NC1CSCC1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4S/c1-18-13(17)15-10-6-20-7-11(10)19-12(16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,15,17)
InChIKeyMSJQIJWBTUHVCV-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.45
Rot. Bonds3

About [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate

[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate (PubChem CID 2956424) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate
PubChem CID2956424
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate
SMILESCOC(=O)NC1CSCC1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4S/c1-18-13(17)15-10-6-20-7-11(10)19-12(16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,15,17)
InChIKeyMSJQIJWBTUHVCV-UHFFFAOYSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate?
The IUPAC name of [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate (CID 2956424) is [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate.
What is the SMILES notation for [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate?
The canonical SMILES for [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate is COC(=O)NC1CSCC1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate?
The InChIKey is MSJQIJWBTUHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-18-13(17)15-10-6-20-7-11(10)19-12(16)8-2-4-9(14)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,15,17).
What are the key properties of [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate?
[4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate has a molecular weight of 360.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxycarbonylamino)thiolan-3-yl] 4-bromobenzoate is sourced from PubChem (CID 2956424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).