(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate

C15H17NO5S — CID 91046266

IUPAC(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
SMILESCC(=O)NC(CSC(=O)Oc1ccccc1C(C)=O)C(C)=O
InChIInChI=1S/C15H17NO5S/c1-9(17)12-6-4-5-7-14(12)21-15(20)22-8-13(10(2)18)16-11(3)19/h4-7,13H,8H2,1-3H3,(H,16,19)
InChIKeyZRZANSCHZAQSNC-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.21
Rot. Bonds6

About (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate

(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate (PubChem CID 91046266) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate.

Molecular Properties

Compound Name(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
PubChem CID91046266
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
SMILESCC(=O)NC(CSC(=O)Oc1ccccc1C(C)=O)C(C)=O
InChIInChI=1S/C15H17NO5S/c1-9(17)12-6-4-5-7-14(12)21-15(20)22-8-13(10(2)18)16-11(3)19/h4-7,13H,8H2,1-3H3,(H,16,19)
InChIKeyZRZANSCHZAQSNC-UHFFFAOYSA-N
XLogP2.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
(2-acetylphenyl) methyl carbonate
CID 14493761
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
benzyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2S)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-(2-acetamido-3-oxobutyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 159653489
(2-acetylphenyl) 2-bromoacetate
CID 58158821

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate?
The IUPAC name of (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate (CID 91046266) is (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate.
What is the SMILES notation for (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate?
The canonical SMILES for (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate is CC(=O)NC(CSC(=O)Oc1ccccc1C(C)=O)C(C)=O.
What is the InChIKey of (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate?
The InChIKey is ZRZANSCHZAQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9(17)12-6-4-5-7-14(12)21-15(20)22-8-13(10(2)18)16-11(3)19/h4-7,13H,8H2,1-3H3,(H,16,19).
What are the key properties of (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate?
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate has a molecular weight of 323.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate is sourced from PubChem (CID 91046266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).