2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol

C11H13NO4S — CID 103073654

IUPAC2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-8(7-17)6-16-11-4-3-9(15-2)5-10(11)12(13)14/h3-5,17H,1,6-7H2,2H3
InChIKeyQZPMIVUAQWKOKN-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.47
Rot. Bonds6

About 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol

2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073654) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073654
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-8(7-17)6-16-11-4-3-9(15-2)5-10(11)12(13)14/h3-5,17H,1,6-7H2,2H3
InChIKeyQZPMIVUAQWKOKN-UHFFFAOYSA-N
XLogP2.47
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
CID 7473290
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
N-(2,6-difluorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473647
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol (CID 103073654) is 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is QZPMIVUAQWKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(7-17)6-16-11-4-3-9(15-2)5-10(11)12(13)14/h3-5,17H,1,6-7H2,2H3.
What are the key properties of 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol?
2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 255.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).