methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate

C12H14ClFO2S — CID 114847721

IUPACmethyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2S/c1-8(5-12(15)16-2)17-7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOYQWIQJBUVVWIC-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate

methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate (PubChem CID 114847721) has the molecular formula C12H14ClFO2S and a molecular weight of 276.76 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
PubChem CID114847721
Molecular FormulaC12H14ClFO2S
Molecular Weight276.76 g/mol
Exact Mass276.04
IUPAC Namemethyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2S/c1-8(5-12(15)16-2)17-7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOYQWIQJBUVVWIC-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate (CID 114847721) is methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccc(Cl)cc1F.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The InChIKey is OYQWIQJBUVVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2S/c1-8(5-12(15)16-2)17-7-9-3-4-10(13)6-11(9)14/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate has a molecular weight of 276.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 114847721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).