[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid

C12H14FNO3S — CID 175636606

IUPAC[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid
SMILESCC(C)C(=O)Oc1ccc(CNC(=O)S)cc1F
InChIInChI=1S/C12H14FNO3S/c1-7(2)11(15)17-10-4-3-8(5-9(10)13)6-14-12(16)18/h3-5,7H,6H2,1-2H3,(H2,14,16,18)
InChIKeyQBHDQHNDWCWVLY-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.53
Rot. Bonds4

About [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid

[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid (PubChem CID 175636606) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid
PubChem CID175636606
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid
SMILESCC(C)C(=O)Oc1ccc(CNC(=O)S)cc1F
InChIInChI=1S/C12H14FNO3S/c1-7(2)11(15)17-10-4-3-8(5-9(10)13)6-14-12(16)18/h3-5,7H,6H2,1-2H3,(H2,14,16,18)
InChIKeyQBHDQHNDWCWVLY-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid?
The IUPAC name of [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid (CID 175636606) is [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid.
What is the SMILES notation for [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid?
The canonical SMILES for [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid is CC(C)C(=O)Oc1ccc(CNC(=O)S)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid?
The InChIKey is QBHDQHNDWCWVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-7(2)11(15)17-10-4-3-8(5-9(10)13)6-14-12(16)18/h3-5,7H,6H2,1-2H3,(H2,14,16,18).
What are the key properties of [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid?
[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid has a molecular weight of 271.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid is sourced from PubChem (CID 175636606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).