4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol

C11H13NO3S — CID 143213470

IUPAC4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol
SMILESCC/C=C(\SC)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3S/c1-3-4-11(16-2)8-5-6-10(13)9(7-8)12(14)15/h4-7,13H,3H2,1-2H3/b11-4-
InChIKeyNRCJSEGCXSRAFL-WCIBSUBMSA-N
MW239.30 g/mol
LogP3.41
Rot. Bonds4

About 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol

4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol (PubChem CID 143213470) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol
PubChem CID143213470
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol
SMILESCC/C=C(\SC)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3S/c1-3-4-11(16-2)8-5-6-10(13)9(7-8)12(14)15/h4-7,13H,3H2,1-2H3/b11-4-
InChIKeyNRCJSEGCXSRAFL-WCIBSUBMSA-N
XLogP3.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
4-hydroxy-3-nitrobenzaldehyde
CID 18169
trihydroxy-(4-hydroxy-3-nitrobenzoyl)phosphanium
CID 57316858
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
4-(ethylamino)-2-nitrophenol
CID 57133971
N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
CID 75504895
4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
CID 97159922
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol?
The IUPAC name of 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol (CID 143213470) is 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol.
What is the SMILES notation for 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol?
The canonical SMILES for 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol is CC/C=C(\SC)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol?
The InChIKey is NRCJSEGCXSRAFL-WCIBSUBMSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-3-4-11(16-2)8-5-6-10(13)9(7-8)12(14)15/h4-7,13H,3H2,1-2H3/b11-4-.
What are the key properties of 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol?
4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol has a molecular weight of 239.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol is sourced from PubChem (CID 143213470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).