S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate

C16H24OS2 — CID 10870202

IUPACS-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
SMILESCCSC(=O)[C@H](C)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24OS2/c1-6-18-15(17)12(2)11-19-14-9-7-13(8-10-14)16(3,4)5/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1
InChIKeyYTCJVISXNHWWMA-GFCCVEGCSA-N
MW296.50 g/mol
LogP4.99
Rot. Bonds5

About S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate

S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate (PubChem CID 10870202) has the molecular formula C16H24OS2 and a molecular weight of 296.50 g/mol. Its IUPAC name is S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
PubChem CID10870202
Molecular FormulaC16H24OS2
Molecular Weight296.50 g/mol
Exact Mass296.13
IUPAC NameS-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
SMILESCCSC(=O)[C@H](C)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24OS2/c1-6-18-15(17)12(2)11-19-14-9-7-13(8-10-14)16(3,4)5/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1
InChIKeyYTCJVISXNHWWMA-GFCCVEGCSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate?
The IUPAC name of S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate (CID 10870202) is S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate.
What is the SMILES notation for S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate?
The canonical SMILES for S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate is CCSC(=O)[C@H](C)CSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate?
The InChIKey is YTCJVISXNHWWMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24OS2/c1-6-18-15(17)12(2)11-19-14-9-7-13(8-10-14)16(3,4)5/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1.
What are the key properties of S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate?
S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate has a molecular weight of 296.50 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate is sourced from PubChem (CID 10870202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).