[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate

C14H16Cl3NO3S — CID 20566248

IUPAC[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(SC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO3S/c1-8(2)22-13(14(15,16)17)18-12(20)10-6-4-5-7-11(10)21-9(3)19/h4-8,13H,1-3H3,(H,18,20)
InChIKeyWIUQPRJPCUJGNX-UHFFFAOYSA-N
MW384.71 g/mol
LogP4.18
Rot. Bonds5

About [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate

[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate (PubChem CID 20566248) has the molecular formula C14H16Cl3NO3S and a molecular weight of 384.71 g/mol. Its IUPAC name is [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate
PubChem CID20566248
Molecular FormulaC14H16Cl3NO3S
Molecular Weight384.71 g/mol
Exact Mass382.99
IUPAC Name[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(SC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO3S/c1-8(2)22-13(14(15,16)17)18-12(20)10-6-4-5-7-11(10)21-9(3)19/h4-8,13H,1-3H3,(H,18,20)
InChIKeyWIUQPRJPCUJGNX-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
CID 12922486
[2-(acetylcarbamoyl)phenyl] acetate
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[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
CID 91810847
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate
CID 59581661
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-[(2,3-dichlorophenyl)carbamoyl]phenyl] acetate
CID 3368365
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate (CID 20566248) is [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC(SC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate?
The InChIKey is WIUQPRJPCUJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3S/c1-8(2)22-13(14(15,16)17)18-12(20)10-6-4-5-7-11(10)21-9(3)19/h4-8,13H,1-3H3,(H,18,20).
What are the key properties of [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate?
[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate has a molecular weight of 384.71 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 20566248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).