3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide

C11H12ClFO2S — CID 160778148

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C11H12ClFO2S/c12-10-2-1-9(11(13)6-10)5-8-3-4-16(14,15)7-8/h1-2,6,8H,3-5,7H2
InChIKeySAFMBUYBCUBRDL-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.46
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide

3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide (PubChem CID 160778148) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
PubChem CID160778148
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C11H12ClFO2S/c12-10-2-1-9(11(13)6-10)5-8-3-4-16(14,15)7-8/h1-2,6,8H,3-5,7H2
InChIKeySAFMBUYBCUBRDL-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995330
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide (CID 160778148) is 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is SAFMBUYBCUBRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c12-10-2-1-9(11(13)6-10)5-8-3-4-16(14,15)7-8/h1-2,6,8H,3-5,7H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide?
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 262.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 160778148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).