S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate

C22H28OS2 — CID 137322207

IUPACS-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate
SMILESCCSC(=O)C(CSc1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C22H28OS2/c1-5-24-21(23)18(15-17-9-7-6-8-10-17)16-25-20-13-11-19(12-14-20)22(2,3)4/h6-14,18H,5,15-16H2,1-4H3
InChIKeyJSJLVPGNCHYRNQ-UHFFFAOYSA-N
MW372.60 g/mol
LogP6.21
Rot. Bonds7

About S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate

S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate (PubChem CID 137322207) has the molecular formula C22H28OS2 and a molecular weight of 372.60 g/mol. Its IUPAC name is S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate
PubChem CID137322207
Molecular FormulaC22H28OS2
Molecular Weight372.60 g/mol
Exact Mass372.16
IUPAC NameS-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate
SMILESCCSC(=O)C(CSc1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C22H28OS2/c1-5-24-21(23)18(15-17-9-7-6-8-10-17)16-25-20-13-11-19(12-14-20)22(2,3)4/h6-14,18H,5,15-16H2,1-4H3
InChIKeyJSJLVPGNCHYRNQ-UHFFFAOYSA-N
XLogP6.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
CID 10870202
2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
CID 21224335
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine
CID 10498434
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
CID 18533076
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 162074033
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243
(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
CID 122037566

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate?
The IUPAC name of S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate (CID 137322207) is S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate.
What is the SMILES notation for S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate?
The canonical SMILES for S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate is CCSC(=O)C(CSc1ccc(C(C)(C)C)cc1)Cc1ccccc1.
What is the InChIKey of S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate?
The InChIKey is JSJLVPGNCHYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS2/c1-5-24-21(23)18(15-17-9-7-6-8-10-17)16-25-20-13-11-19(12-14-20)22(2,3)4/h6-14,18H,5,15-16H2,1-4H3.
What are the key properties of S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate?
S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate has a molecular weight of 372.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate is sourced from PubChem (CID 137322207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).