ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C14H16BrNO5S2 — CID 53240215

IUPACethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO5S2/c1-2-21-14(18)12-9-22-7-8-23(19,20)16(12)13(17)10-3-5-11(15)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyBDOCHDODUAXPCN-LBPRGKRZSA-N
MW422.32 g/mol
LogP1.90
Rot. Bonds3

About ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 53240215) has the molecular formula C14H16BrNO5S2 and a molecular weight of 422.32 g/mol. Its IUPAC name is ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID53240215
Molecular FormulaC14H16BrNO5S2
Molecular Weight422.32 g/mol
Exact Mass420.97
IUPAC Nameethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO5S2/c1-2-21-14(18)12-9-22-7-8-23(19,20)16(12)13(17)10-3-5-11(15)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyBDOCHDODUAXPCN-LBPRGKRZSA-N
XLogP1.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359659
ethyl (3R)-2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 45479952
Ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359650
l-Methionine, N-(4-bromobenzoyl)-, methyl ester
CID 531410
N-(p-Bromobenzoyl)-L-b,b-dimethylmethionine sulfoxide methyl ester
CID 44602388
N-(p-Bromobenzoyl)-L-b,b-dimethylmethionine sulfoximine methyl ester
CID 44608042
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-(2-methoxyethyl)benzamide
CID 60350290
Ethyl 4-(4-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60712493
Ethyl 4-(4-bromo-3-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61704348
Ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 75114897
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 133742278
2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 133765145

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 53240215) is ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is BDOCHDODUAXPCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrNO5S2/c1-2-21-14(18)12-9-22-7-8-23(19,20)16(12)13(17)10-3-5-11(15)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 53240215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).