S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate

C12H22O2S3 — CID 11437864

IUPACS-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)CCC1SCCCS1
InChIInChI=1S/C12H22O2S3/c1-3-15-12(14)9(2)10(13)5-6-11-16-7-4-8-17-11/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyRZWIPWBBWXQDFA-VHSXEESVSA-N
MW294.51 g/mol
LogP3.24
Rot. Bonds6

About S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate

S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate (PubChem CID 11437864) has the molecular formula C12H22O2S3 and a molecular weight of 294.51 g/mol. Its IUPAC name is S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate
PubChem CID11437864
Molecular FormulaC12H22O2S3
Molecular Weight294.51 g/mol
Exact Mass294.08
IUPAC NameS-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)CCC1SCCCS1
InChIInChI=1S/C12H22O2S3/c1-3-15-12(14)9(2)10(13)5-6-11-16-7-4-8-17-11/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyRZWIPWBBWXQDFA-VHSXEESVSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate (CID 11437864) is S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate is CCSC(=O)[C@@H](C)[C@H](O)CCC1SCCCS1.
What is the InChIKey of S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate?
The InChIKey is RZWIPWBBWXQDFA-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O2S3/c1-3-15-12(14)9(2)10(13)5-6-11-16-7-4-8-17-11/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate?
S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate has a molecular weight of 294.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-5-(1,3-dithian-2-yl)-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 11437864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).