S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate

C11H11Cl3OS — CID 177481865

IUPACS-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
SMILESCC(=O)S[C@H](CC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H11Cl3OS/c1-8(15)16-10(7-11(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1
InChIKeyUKFUXKGTLFXVFX-SNVBAGLBSA-N
MW297.63 g/mol
LogP4.77
Rot. Bonds3

About S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate

S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate (PubChem CID 177481865) has the molecular formula C11H11Cl3OS and a molecular weight of 297.63 g/mol. Its IUPAC name is S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
PubChem CID177481865
Molecular FormulaC11H11Cl3OS
Molecular Weight297.63 g/mol
Exact Mass295.96
IUPAC NameS-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
SMILESCC(=O)S[C@H](CC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H11Cl3OS/c1-8(15)16-10(7-11(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1
InChIKeyUKFUXKGTLFXVFX-SNVBAGLBSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
1-iodo-1-phenylpropan-2-one
CID 11322912
2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate
CID 154414279
4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
CID 176697757
(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid
CID 54452416
4-methyl-3-phenylpentanoic acid
CID 3249521
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid
CID 57057921
[(1R)-1-methylsulfanylpropyl]benzene
CID 89360897
3,3-dichloro-2-phenylbutanoic acid
CID 22472453

Frequently Asked Questions

What is the IUPAC name of S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate?
The IUPAC name of S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate (CID 177481865) is S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate.
What is the SMILES notation for S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate?
The canonical SMILES for S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate is CC(=O)S[C@H](CC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate?
The InChIKey is UKFUXKGTLFXVFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11Cl3OS/c1-8(15)16-10(7-11(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1.
What are the key properties of S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate?
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate has a molecular weight of 297.63 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate is sourced from PubChem (CID 177481865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).