2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide

C12H15F2NO2S — CID 114234861

IUPAC2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1c(F)cc(CO)cc1F
InChIInChI=1S/C12H15F2NO2S/c1-7(2)15-11(17)6-18-12-9(13)3-8(5-16)4-10(12)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKeyCKUFYOGFDSBYCR-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.07
Rot. Bonds5

About 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide

2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 114234861) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
PubChem CID114234861
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1c(F)cc(CO)cc1F
InChIInChI=1S/C12H15F2NO2S/c1-7(2)15-11(17)6-18-12-9(13)3-8(5-16)4-10(12)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKeyCKUFYOGFDSBYCR-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835391
2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-N-propan-2-ylacetamide
CID 79888347
2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 63077398
3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62627895
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233204
(3,5-difluoro-4-propylsulfanylphenyl)methanol
CID 63814984
(4-tert-butylsulfanyl-3,5-difluorophenyl)methanol
CID 63813506
2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanoate
CID 79888346
2-[bis(4-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 34233996
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide (CID 114234861) is 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1c(F)cc(CO)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is CKUFYOGFDSBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-7(2)15-11(17)6-18-12-9(13)3-8(5-16)4-10(12)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17).
What are the key properties of 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 275.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 114234861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).