ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C14H18BrNO4S2 — CID 51359650

IUPACethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-3-5-12(15)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZVQLDIJWDVYQFH-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 51359650) has the molecular formula C14H18BrNO4S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID51359650
Molecular FormulaC14H18BrNO4S2
Molecular Weight408.34 g/mol
Exact Mass406.99
IUPAC Nameethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-3-5-12(15)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZVQLDIJWDVYQFH-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 51359650) is ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is ZVQLDIJWDVYQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-3-5-12(15)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 51359650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).