N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide

C13H18FNO2S — CID 66112745

IUPACN-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CSCCCO
InChIInChI=1S/C13H18FNO2S/c1-15(13(17)10-18-8-4-7-16)9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeyMEBPPMNVWVRJPF-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.90
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide

N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide (PubChem CID 66112745) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
PubChem CID66112745
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CSCCCO
InChIInChI=1S/C13H18FNO2S/c1-15(13(17)10-18-8-4-7-16)9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeyMEBPPMNVWVRJPF-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate
CID 78812762
2-(2-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 112789832
3-[(2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674294
2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353729
(2-fluorophenyl)methyl-methylcarbamic acid
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N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
N-[(2-fluorophenyl)methyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110918997
2-[1-(2-chlorophenyl)ethylsulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55583750
N-[(2,4-difluorophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 134046604
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 9199506

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide (CID 66112745) is N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide is CN(Cc1ccccc1F)C(=O)CSCCCO.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The InChIKey is MEBPPMNVWVRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-15(13(17)10-18-8-4-7-16)9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide has a molecular weight of 271.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 66112745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).