methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate

C13H17NO3S — CID 19318417

IUPACmethyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
SMILESCCCC(=O)Nc1cccc(SCC(=O)OC)c1
InChIInChI=1S/C13H17NO3S/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h4,6-8H,3,5,9H2,1-2H3,(H,14,15)
InChIKeyNXAFOLVXVJGESH-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate

methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate (PubChem CID 19318417) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
PubChem CID19318417
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
SMILESCCCC(=O)Nc1cccc(SCC(=O)OC)c1
InChIInChI=1S/C13H17NO3S/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h4,6-8H,3,5,9H2,1-2H3,(H,14,15)
InChIKeyNXAFOLVXVJGESH-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299435
N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912435
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 18901591
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579
ethyl 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetate
CID 19318459
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
CID 18899156
N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetate
CID 19318440
N-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 19299517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate (CID 19318417) is methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate is CCCC(=O)Nc1cccc(SCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate?
The InChIKey is NXAFOLVXVJGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-5-12(15)14-10-6-4-7-11(8-10)18-9-13(16)17-2/h4,6-8H,3,5,9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate?
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate has a molecular weight of 267.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate is sourced from PubChem (CID 19318417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).