S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate

C11H18O2S — CID 121221682

IUPACS-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
SMILESCCSC(=O)C[C@H](C)CCC#CCO
InChIInChI=1S/C11H18O2S/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h10,12H,3,5,7-9H2,1-2H3/t10-/m1/s1
InChIKeyDMJKNCQECKPSEA-SNVBAGLBSA-N
MW214.33 g/mol
LogP2.07
Rot. Bonds5

About S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate

S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate (PubChem CID 121221682) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate.

Molecular Properties

Compound NameS-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
PubChem CID121221682
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC NameS-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
SMILESCCSC(=O)C[C@H](C)CCC#CCO
InChIInChI=1S/C11H18O2S/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h10,12H,3,5,7-9H2,1-2H3/t10-/m1/s1
InChIKeyDMJKNCQECKPSEA-SNVBAGLBSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 3-sulfanylbutanethioate
CID 87476653
S-ethyl 2-hydroxyethanethioate
CID 57098490
S-ethyl 3-ethoxyundeca-4,6-diynethioate
CID 11482516
hex-2-yn-1-ol;methanesulfonic acid
CID 71333230
9-methyltridec-5-yne
CID 22224124
S-non-5-ynyl ethanethioate
CID 10375487
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate
CID 101168874
2-nona-3,5-diynylpropanedioic acid
CID 139974254
S-ethyl 2-methoxyethanethioate
CID 15145870
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate?
The IUPAC name of S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate (CID 121221682) is S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate.
What is the SMILES notation for S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate?
The canonical SMILES for S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate is CCSC(=O)C[C@H](C)CCC#CCO.
What is the InChIKey of S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate?
The InChIKey is DMJKNCQECKPSEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18O2S/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h10,12H,3,5,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate?
S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate has a molecular weight of 214.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate is sourced from PubChem (CID 121221682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).