2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

C12H14ClF2NO2S — CID 104858185

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCC(F)(F)CO
InChIInChI=1S/C12H14ClF2NO2S/c13-10-3-1-2-9(4-10)5-19-6-11(18)16-7-12(14,15)8-17/h1-4,17H,5-8H2,(H,16,18)
InChIKeyBIBOGCUAAKWYTN-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.32
Rot. Bonds7

About 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (PubChem CID 104858185) has the molecular formula C12H14ClF2NO2S and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
PubChem CID104858185
Molecular FormulaC12H14ClF2NO2S
Molecular Weight309.76 g/mol
Exact Mass309.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCC(F)(F)CO
InChIInChI=1S/C12H14ClF2NO2S/c13-10-3-1-2-9(4-10)5-19-6-11(18)16-7-12(14,15)8-17/h1-4,17H,5-8H2,(H,16,18)
InChIKeyBIBOGCUAAKWYTN-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
N-[(3-chlorophenyl)methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 3639982

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (CID 104858185) is 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is O=C(CSCc1cccc(Cl)c1)NCC(F)(F)CO.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The InChIKey is BIBOGCUAAKWYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO2S/c13-10-3-1-2-9(4-10)5-19-6-11(18)16-7-12(14,15)8-17/h1-4,17H,5-8H2,(H,16,18).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide has a molecular weight of 309.76 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is sourced from PubChem (CID 104858185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).