S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate

C8H16OS3 — CID 154619334

IUPACS-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate
SMILESCSS[C@H](CSC(C)=O)C(C)C
InChIInChI=1S/C8H16OS3/c1-6(2)8(12-10-4)5-11-7(3)9/h6,8H,5H2,1-4H3/t8-/m1/s1
InChIKeyRGVRXJNOOQLYQE-MRVPVSSYSA-N
MW224.42 g/mol
LogP3.30
Rot. Bonds5

About S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate

S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate (PubChem CID 154619334) has the molecular formula C8H16OS3 and a molecular weight of 224.42 g/mol. Its IUPAC name is S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate
PubChem CID154619334
Molecular FormulaC8H16OS3
Molecular Weight224.42 g/mol
Exact Mass224.04
IUPAC NameS-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate
SMILESCSS[C@H](CSC(C)=O)C(C)C
InChIInChI=1S/C8H16OS3/c1-6(2)8(12-10-4)5-11-7(3)9/h6,8H,5H2,1-4H3/t8-/m1/s1
InChIKeyRGVRXJNOOQLYQE-MRVPVSSYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate?
The IUPAC name of S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate (CID 154619334) is S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate.
What is the SMILES notation for S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate?
The canonical SMILES for S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate is CSS[C@H](CSC(C)=O)C(C)C.
What is the InChIKey of S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate?
The InChIKey is RGVRXJNOOQLYQE-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16OS3/c1-6(2)8(12-10-4)5-11-7(3)9/h6,8H,5H2,1-4H3/t8-/m1/s1.
What are the key properties of S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate?
S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate has a molecular weight of 224.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate is sourced from PubChem (CID 154619334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).