methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate

C13H15NO4S — CID 171377492

IUPACmethyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(/C=C(/C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4S/c1-10(14(16)17)9-11-3-5-12(6-4-11)19-8-7-13(15)18-2/h3-6,9H,7-8H2,1-2H3/b10-9-
InChIKeyFQSYZGMPVWTBDC-KTKRTIGZSA-N
MW281.33 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate

methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate (PubChem CID 171377492) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
PubChem CID171377492
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(/C=C(/C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4S/c1-10(14(16)17)9-11-3-5-12(6-4-11)19-8-7-13(15)18-2/h3-6,9H,7-8H2,1-2H3/b10-9-
InChIKeyFQSYZGMPVWTBDC-KTKRTIGZSA-N
XLogP2.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate (CID 171377492) is methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate is COC(=O)CCSc1ccc(/C=C(/C)[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate?
The InChIKey is FQSYZGMPVWTBDC-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10(14(16)17)9-11-3-5-12(6-4-11)19-8-7-13(15)18-2/h3-6,9H,7-8H2,1-2H3/b10-9-.
What are the key properties of methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate?
methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate has a molecular weight of 281.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 171377492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).