2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol

C10H10BrNO3S — CID 103073868

IUPAC2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10BrNO3S/c1-7(6-16)5-15-9-4-2-3-8(10(9)11)12(13)14/h2-4,16H,1,5-6H2
InChIKeyPPILLDDVZOFXFU-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.22
Rot. Bonds5

About 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol

2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073868) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073868
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10BrNO3S/c1-7(6-16)5-15-9-4-2-3-8(10(9)11)12(13)14/h2-4,16H,1,5-6H2
InChIKeyPPILLDDVZOFXFU-UHFFFAOYSA-N
XLogP3.22
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
CID 103073721
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073654
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370508
N-(2-bromoprop-2-enyl)-2-(2-nitrophenoxy)acetamide
CID 47439210
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol (CID 103073868) is 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is PPILLDDVZOFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-7(6-16)5-15-9-4-2-3-8(10(9)11)12(13)14/h2-4,16H,1,5-6H2.
What are the key properties of 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol?
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 304.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).