S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate

C16H12FNO3S — CID 87580725

IUPACS-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate
SMILESO=C(C=Cc1ccc(F)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C16H12FNO3S/c17-14-8-6-12(10-15(14)18(20)21)7-9-16(19)22-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyCHGQYJCKOFMFER-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.21
Rot. Bonds5

About S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate

S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate (PubChem CID 87580725) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate
PubChem CID87580725
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC NameS-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate
SMILESO=C(C=Cc1ccc(F)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C16H12FNO3S/c17-14-8-6-12(10-15(14)18(20)21)7-9-16(19)22-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyCHGQYJCKOFMFER-UHFFFAOYSA-N
XLogP4.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate?
The IUPAC name of S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate (CID 87580725) is S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate.
What is the SMILES notation for S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate?
The canonical SMILES for S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate is O=C(C=Cc1ccc(F)c([N+](=O)[O-])c1)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate?
The InChIKey is CHGQYJCKOFMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c17-14-8-6-12(10-15(14)18(20)21)7-9-16(19)22-11-13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate?
S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate has a molecular weight of 317.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate is sourced from PubChem (CID 87580725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).