3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide

C11H10BrClF2O2S — CID 64905816

IUPAC3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C11H10BrClF2O2S/c12-8-4-9(14)7(3-10(8)15)11(13)6-1-2-18(16,17)5-6/h3-4,6,11H,1-2,5H2
InChIKeyIYHMNUPXPCBKER-UHFFFAOYSA-N
MW359.62 g/mol
LogP3.44
Rot. Bonds2

About 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide

3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide (PubChem CID 64905816) has the molecular formula C11H10BrClF2O2S and a molecular weight of 359.62 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
PubChem CID64905816
Molecular FormulaC11H10BrClF2O2S
Molecular Weight359.62 g/mol
Exact Mass357.92
IUPAC Name3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C11H10BrClF2O2S/c12-8-4-9(14)7(3-10(8)15)11(13)6-1-2-18(16,17)5-6/h3-4,6,11H,1-2,5H2
InChIKeyIYHMNUPXPCBKER-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906438
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
CID 65021044
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
CID 79597367
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
CID 114826991
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
CID 80533646
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
3-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide (CID 64905816) is 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Cl)c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide?
The InChIKey is IYHMNUPXPCBKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O2S/c12-8-4-9(14)7(3-10(8)15)11(13)6-1-2-18(16,17)5-6/h3-4,6,11H,1-2,5H2.
What are the key properties of 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide?
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide has a molecular weight of 359.62 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64905816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).