methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate

C14H16FNO2S — CID 114187833

IUPACmethyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
SMILESC#CCSCCNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H16FNO2S/c1-3-7-19-8-6-16-10-11-4-5-12(13(15)9-11)14(17)18-2/h1,4-5,9,16H,6-8,10H2,2H3
InChIKeySMIAKWRWBVQQTI-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate

methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate (PubChem CID 114187833) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
PubChem CID114187833
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
SMILESC#CCSCCNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H16FNO2S/c1-3-7-19-8-6-16-10-11-4-5-12(13(15)9-11)14(17)18-2/h1,4-5,9,16H,6-8,10H2,2H3
InChIKeySMIAKWRWBVQQTI-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 2-fluoro-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 106700421
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate (CID 114187833) is methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate is C#CCSCCNCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate?
The InChIKey is SMIAKWRWBVQQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-3-7-19-8-6-16-10-11-4-5-12(13(15)9-11)14(17)18-2/h1,4-5,9,16H,6-8,10H2,2H3.
What are the key properties of methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate?
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate has a molecular weight of 281.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate is sourced from PubChem (CID 114187833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).