N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide

C14H16FNO2S — CID 60804946

IUPACN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H16FNO2S/c1-19-9-7-14(18)16-13-6-5-11(10-12(13)15)4-2-3-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)
InChIKeyOHXAEVWAPBIUSZ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.25
Rot. Bonds5

About N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide

N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide (PubChem CID 60804946) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
PubChem CID60804946
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC NameN-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H16FNO2S/c1-19-9-7-14(18)16-13-6-5-11(10-12(13)15)4-2-3-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)
InChIKeyOHXAEVWAPBIUSZ-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 60803530
2-cyclopropyl-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 83148694
3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
CID 63190269
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]octanamide
CID 60802780
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propoxypropanamide
CID 62715820
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802676
1,1-difluoro-N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]methanesulfonamide
CID 54922688
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
CID 55201169
2-acetamido-N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 54922713

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide (CID 60804946) is N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide is CSCCC(=O)Nc1ccc(C#CCCO)cc1F.
What is the InChIKey of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide?
The InChIKey is OHXAEVWAPBIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-19-9-7-14(18)16-13-6-5-11(10-12(13)15)4-2-3-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18).
What are the key properties of N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide?
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide has a molecular weight of 281.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 60804946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).