N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide

C11H11ClFNOS — CID 3393731

IUPACN-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNOS/c1-2-5-16-7-11(15)14-8-3-4-10(13)9(12)6-8/h2-4,6H,1,5,7H2,(H,14,15)
InChIKeyLCMFGGHPSMJVIY-UHFFFAOYSA-N
MW259.73 g/mol
LogP3.34
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide (PubChem CID 3393731) has the molecular formula C11H11ClFNOS and a molecular weight of 259.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
PubChem CID3393731
Molecular FormulaC11H11ClFNOS
Molecular Weight259.73 g/mol
Exact Mass259.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNOS/c1-2-5-16-7-11(15)14-8-3-4-10(13)9(12)6-8/h2-4,6H,1,5,7H2,(H,14,15)
InChIKeyLCMFGGHPSMJVIY-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 82182310
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
N-(3-chloro-4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 7959729
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277217
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide (CID 3393731) is N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide is C=CCSCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide?
The InChIKey is LCMFGGHPSMJVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNOS/c1-2-5-16-7-11(15)14-8-3-4-10(13)9(12)6-8/h2-4,6H,1,5,7H2,(H,14,15).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide has a molecular weight of 259.73 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide is sourced from PubChem (CID 3393731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).