N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide

C13H17F2NOS — CID 60666996

IUPACN-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NOS/c1-13(2,3)16-12(17)6-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyGJGKMLVZDBJLMT-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.36
Rot. Bonds4

About N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide

N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 60666996) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID60666996
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NOS/c1-13(2,3)16-12(17)6-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyGJGKMLVZDBJLMT-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide (CID 60666996) is N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide is CC(C)(C)NC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is GJGKMLVZDBJLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-13(2,3)16-12(17)6-7-18-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide?
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 273.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 60666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).