methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate

C10H7BrClNO4S — CID 154926212

IUPACmethyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate
SMILESCOC(=O)C(Sc1ccc(Cl)cc1)=C(Br)[N+](=O)[O-]
InChIInChI=1S/C10H7BrClNO4S/c1-17-10(14)8(9(11)13(15)16)18-7-4-2-6(12)3-5-7/h2-5H,1H3
InChIKeyJYMCOWUDLKKNRV-UHFFFAOYSA-N
MW352.59 g/mol
LogP3.45
Rot. Bonds4

About methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate

methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate (PubChem CID 154926212) has the molecular formula C10H7BrClNO4S and a molecular weight of 352.59 g/mol. Its IUPAC name is methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate
PubChem CID154926212
Molecular FormulaC10H7BrClNO4S
Molecular Weight352.59 g/mol
Exact Mass350.90
IUPAC Namemethyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate
SMILESCOC(=O)C(Sc1ccc(Cl)cc1)=C(Br)[N+](=O)[O-]
InChIInChI=1S/C10H7BrClNO4S/c1-17-10(14)8(9(11)13(15)16)18-7-4-2-6(12)3-5-7/h2-5H,1H3
InChIKeyJYMCOWUDLKKNRV-UHFFFAOYSA-N
XLogP3.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
CID 142240812
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
CID 134871207
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate
CID 11383157
S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
CID 101492882
methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 786389
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate?
The IUPAC name of methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate (CID 154926212) is methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate.
What is the SMILES notation for methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate?
The canonical SMILES for methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate is COC(=O)C(Sc1ccc(Cl)cc1)=C(Br)[N+](=O)[O-].
What is the InChIKey of methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate?
The InChIKey is JYMCOWUDLKKNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO4S/c1-17-10(14)8(9(11)13(15)16)18-7-4-2-6(12)3-5-7/h2-5H,1H3.
What are the key properties of methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate?
methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate has a molecular weight of 352.59 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(4-chlorophenyl)sulfanyl-3-nitroprop-2-enoate is sourced from PubChem (CID 154926212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).