2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol

C11H13NO3S — CID 70529156

IUPAC2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol
SMILESCC(=Cc1ccc(SCCO)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S/c1-9(12(14)15)8-10-2-4-11(5-3-10)16-7-6-13/h2-5,8,13H,6-7H2,1H3
InChIKeySJFKXOGGFNMPJK-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.41
Rot. Bonds5

About 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol

2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol (PubChem CID 70529156) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol
PubChem CID70529156
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol
SMILESCC(=Cc1ccc(SCCO)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S/c1-9(12(14)15)8-10-2-4-11(5-3-10)16-7-6-13/h2-5,8,13H,6-7H2,1H3
InChIKeySJFKXOGGFNMPJK-UHFFFAOYSA-N
XLogP2.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.41
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

methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
CID 171377492
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
1-(methoxymethyl)-4-(2-nitroprop-1-enyl)benzene
CID 77098903
2-nitroprop-1-enylbenzene
CID 12807
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
2-(2-methoxyethoxy)-5-[(E)-2-nitroprop-1-enyl]pyridine
CID 15067099
4-(2-hydroxyethylsulfanyl)benzaldehyde;4-iodobenzaldehyde
CID 159643020
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
2-[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]sulfanylethanol
CID 2192654
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol (CID 70529156) is 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol is CC(=Cc1ccc(SCCO)cc1)[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol?
The InChIKey is SJFKXOGGFNMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9(12(14)15)8-10-2-4-11(5-3-10)16-7-6-13/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol?
2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol has a molecular weight of 239.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitroprop-1-enyl)phenyl]sulfanylethanol is sourced from PubChem (CID 70529156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).