S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate

C8H15ClO2S — CID 134934326

IUPACS-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate
SMILESCC(=O)SC[C@@H](Cl)COC(C)C
InChIInChI=1S/C8H15ClO2S/c1-6(2)11-4-8(9)5-12-7(3)10/h6,8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyMCFAPWISBDKCNK-QMMMGPOBSA-N
MW210.73 g/mol
LogP2.30
Rot. Bonds5

About S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate

S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate (PubChem CID 134934326) has the molecular formula C8H15ClO2S and a molecular weight of 210.73 g/mol. Its IUPAC name is S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate
PubChem CID134934326
Molecular FormulaC8H15ClO2S
Molecular Weight210.73 g/mol
Exact Mass210.05
IUPAC NameS-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate
SMILESCC(=O)SC[C@@H](Cl)COC(C)C
InChIInChI=1S/C8H15ClO2S/c1-6(2)11-4-8(9)5-12-7(3)10/h6,8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyMCFAPWISBDKCNK-QMMMGPOBSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate?
The IUPAC name of S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate (CID 134934326) is S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate is CC(=O)SC[C@@H](Cl)COC(C)C.
What is the InChIKey of S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate?
The InChIKey is MCFAPWISBDKCNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15ClO2S/c1-6(2)11-4-8(9)5-12-7(3)10/h6,8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate?
S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate has a molecular weight of 210.73 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate is sourced from PubChem (CID 134934326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).