1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

C11H15FO3S — CID 88683863

IUPAC1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)C(F)=CC1(C(=O)O)CC1
InChIInChI=1S/C11H15FO3S/c1-10(2,3)16-8(13)7(12)6-11(4-5-11)9(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyQNTBCPWOSONZFH-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.76
Rot. Bonds3

About 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 88683863) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID88683863
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)C(F)=CC1(C(=O)O)CC1
InChIInChI=1S/C11H15FO3S/c1-10(2,3)16-8(13)7(12)6-11(4-5-11)9(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyQNTBCPWOSONZFH-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70369383
1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
CID 88684480
1-(2-bromo-2-carboxyethenyl)cyclopropane-1-carboxylic acid
CID 88684716
1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 84770865
2-tert-butylsulfanyl-2-oxoacetate
CID 140759614
1-(2-bromoethenyl)cyclopropane-1-carboxylic acid
CID 88694681
1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid
CID 151001639
2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
CID 15814378
1-tert-butylcyclopropane-1-carboxylic acid
CID 55301234
1-(1,1-difluoroethyl)cyclopentane-1-carboxylic acid
CID 84767538
1-(2-fluoropropan-2-yl)cyclobutane-1-carboxylic acid
CID 83815694
2-(2,2-difluoro-1-hydroxycyclopentyl)-2-methylpropanoic acid
CID 170909956

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (CID 88683863) is 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)(C)SC(=O)C(F)=CC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is QNTBCPWOSONZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-10(2,3)16-8(13)7(12)6-11(4-5-11)9(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 246.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfanyl-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88683863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).