3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H12ClFO3S — CID 65145455

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H12ClFO3S/c12-10-5-9(13)2-1-8(10)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeyMCMYZEZVCWSQNT-UHFFFAOYSA-N
MW278.73 g/mol
LogP1.57
Rot. Bonds2

About 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 65145455) has the molecular formula C11H12ClFO3S and a molecular weight of 278.73 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID65145455
Molecular FormulaC11H12ClFO3S
Molecular Weight278.73 g/mol
Exact Mass278.02
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H12ClFO3S/c12-10-5-9(13)2-1-8(10)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeyMCMYZEZVCWSQNT-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 65146090
2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dihydroinden-2-ol
CID 65147155
3-[(2-chloro-4-fluorophenyl)methyl]-1-cyclopropylpyrrolidin-3-ol
CID 65146244
1-[(2-chloro-4-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79853110
3-[(2-chloro-4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 65145900
3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 114165872
4-[(2-chloro-4-fluorophenyl)methyl]-1-propylpiperidin-4-ol
CID 65146803
1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde
CID 131113843
1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexan-1-ol
CID 106873962
1-[(2-chloro-4-fluorophenyl)methyl]-2-methylcyclohexan-1-ol
CID 65147740
1-[2-[(2-chloro-4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-ol
CID 77090783
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 65145455) is 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is MCMYZEZVCWSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3S/c12-10-5-9(13)2-1-8(10)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 278.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 65145455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).