3-(2-fluorophenyl)-2-methylpropanethioic S-acid

C10H11FOS — CID 139753124

IUPAC3-(2-fluorophenyl)-2-methylpropanethioic S-acid
SMILESCC(Cc1ccccc1F)C(=O)S
InChIInChI=1S/C10H11FOS/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyZLCPLEVKJZWKEO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-fluorophenyl)-2-methylpropanethioic S-acid

3-(2-fluorophenyl)-2-methylpropanethioic S-acid (PubChem CID 139753124) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methylpropanethioic S-acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methylpropanethioic S-acid
PubChem CID139753124
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(2-fluorophenyl)-2-methylpropanethioic S-acid
SMILESCC(Cc1ccccc1F)C(=O)S
InChIInChI=1S/C10H11FOS/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyZLCPLEVKJZWKEO-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 91692173
2-fluoro-4-(2-fluorophenyl)-3-methylbutanoic acid
CID 114832240
4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298783
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methylpropanethioic S-acid?
The IUPAC name of 3-(2-fluorophenyl)-2-methylpropanethioic S-acid (CID 139753124) is 3-(2-fluorophenyl)-2-methylpropanethioic S-acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methylpropanethioic S-acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-methylpropanethioic S-acid is CC(Cc1ccccc1F)C(=O)S.
What is the InChIKey of 3-(2-fluorophenyl)-2-methylpropanethioic S-acid?
The InChIKey is ZLCPLEVKJZWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(2-fluorophenyl)-2-methylpropanethioic S-acid?
3-(2-fluorophenyl)-2-methylpropanethioic S-acid has a molecular weight of 198.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methylpropanethioic S-acid is sourced from PubChem (CID 139753124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).