ethyl (4-bromophenyl)sulfanylformate

C9H9BrO2S — CID 11572470

IUPACethyl (4-bromophenyl)sulfanylformate
SMILESCCOC(=O)Sc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyFWXKCMZSNZMORQ-UHFFFAOYSA-N
MW261.14 g/mol
LogP3.70
Rot. Bonds2

About ethyl (4-bromophenyl)sulfanylformate

ethyl (4-bromophenyl)sulfanylformate (PubChem CID 11572470) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is ethyl (4-bromophenyl)sulfanylformate.

Molecular Properties

Compound Nameethyl (4-bromophenyl)sulfanylformate
PubChem CID11572470
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Nameethyl (4-bromophenyl)sulfanylformate
SMILESCCOC(=O)Sc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyFWXKCMZSNZMORQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-Bromophenylthioacetate
CID 34163
2-((4-Bromophenyl)sulfanyl)acetic acid
CID 55676
Ethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2054206
2-((4-Bromophenyl)thio)ethanol
CID 203586
2-((4-Bromophenyl)sulfanyl)propanoic acid
CID 16773930
Methyl 2-((4-bromophenyl)sulfonyl)acetate
CID 593405
Ethyl phenylsulfanylformate
CID 314216
Methyl 2-(4-bromophenyl)sulfonyl-2-methylpropanoate
CID 53592635
Methyl 3-(4-bromobenzenesulfonyl)propanoate
CID 759361
1-((4-Bromophenyl)thio)propan-2-one
CID 821902
Ethyl 2-[(2-bromophenyl)sulfanyl]acetate
CID 10754843
(4-Bromophenyl)(2,2-dimethoxyethyl)sulfane
CID 14175760

Frequently Asked Questions

What is the IUPAC name of ethyl (4-bromophenyl)sulfanylformate?
The IUPAC name of ethyl (4-bromophenyl)sulfanylformate (CID 11572470) is ethyl (4-bromophenyl)sulfanylformate.
What is the SMILES notation for ethyl (4-bromophenyl)sulfanylformate?
The canonical SMILES for ethyl (4-bromophenyl)sulfanylformate is CCOC(=O)Sc1ccc(Br)cc1.
What is the InChIKey of ethyl (4-bromophenyl)sulfanylformate?
The InChIKey is FWXKCMZSNZMORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl (4-bromophenyl)sulfanylformate?
ethyl (4-bromophenyl)sulfanylformate has a molecular weight of 261.14 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-bromophenyl)sulfanylformate is sourced from PubChem (CID 11572470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).