S-ethyl (3R)-3-methylhexanethioate

C9H18OS — CID 11401062

IUPACS-ethyl (3R)-3-methylhexanethioate
SMILESCCC[C@@H](C)CC(=O)SCC
InChIInChI=1S/C9H18OS/c1-4-6-8(3)7-9(10)11-5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyVGBDRWPMXFTNGM-MRVPVSSYSA-N
MW174.31 g/mol
LogP3.09
Rot. Bonds5

About S-ethyl (3R)-3-methylhexanethioate

S-ethyl (3R)-3-methylhexanethioate (PubChem CID 11401062) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-ethyl (3R)-3-methylhexanethioate.

Molecular Properties

Compound NameS-ethyl (3R)-3-methylhexanethioate
PubChem CID11401062
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-ethyl (3R)-3-methylhexanethioate
SMILESCCC[C@@H](C)CC(=O)SCC
InChIInChI=1S/C9H18OS/c1-4-6-8(3)7-9(10)11-5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyVGBDRWPMXFTNGM-MRVPVSSYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexanethioic acid S-propyl ester
CID 538678
S-ethyl cyclohexanecarbothioate
CID 480021
Hexanoic acid, thio-, S-butyl ester
CID 567160
S-tert-Butyl cyclohexanecarbothioate
CID 327925
S-butyl cyclohexanecarbothioate
CID 10013039
cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate
CID 134964598
S-ethyl 3,5,5-trimethylhexanethioate
CID 480024
3-(Acetylthio)-2-ethylhexanal
CID 85977210
S-Ethyl hexanethioate
CID 538683
(4S)-3-ethylsulfanyl-4-methylhexan-2-one
CID 140159014
3-Ethylsulfanyl-5-methylhexan-2-one
CID 140159019
(4S)-4-methyl-3-propan-2-ylsulfanylhexan-2-one
CID 140159023

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R)-3-methylhexanethioate?
The IUPAC name of S-ethyl (3R)-3-methylhexanethioate (CID 11401062) is S-ethyl (3R)-3-methylhexanethioate.
What is the SMILES notation for S-ethyl (3R)-3-methylhexanethioate?
The canonical SMILES for S-ethyl (3R)-3-methylhexanethioate is CCC[C@@H](C)CC(=O)SCC.
What is the InChIKey of S-ethyl (3R)-3-methylhexanethioate?
The InChIKey is VGBDRWPMXFTNGM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-6-8(3)7-9(10)11-5-2/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of S-ethyl (3R)-3-methylhexanethioate?
S-ethyl (3R)-3-methylhexanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R)-3-methylhexanethioate is sourced from PubChem (CID 11401062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).