S-[(4R)-2-oxooctan-4-yl] ethanethioate

C10H18O2S — CID 177496726

IUPACS-[(4R)-2-oxooctan-4-yl] ethanethioate
SMILESCCCCC(CC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O2S/c1-4-5-6-10(7-8(2)11)13-9(3)12/h10H,4-7H2,1-3H3
InChIKeyFRFFBEDKNFYRFD-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.80
Rot. Bonds6

About S-[(4R)-2-oxooctan-4-yl] ethanethioate

S-[(4R)-2-oxooctan-4-yl] ethanethioate (PubChem CID 177496726) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-[(4R)-2-oxooctan-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(4R)-2-oxooctan-4-yl] ethanethioate
PubChem CID177496726
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-[(4R)-2-oxooctan-4-yl] ethanethioate
SMILESCCCCC(CC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O2S/c1-4-5-6-10(7-8(2)11)13-9(3)12/h10H,4-7H2,1-3H3
InChIKeyFRFFBEDKNFYRFD-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-heptan-3-yl ethanethioate
CID 135010806
S-pentadecan-7-yl ethanethioate
CID 171608325
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
bis(acetylsulfanyl)methyl-tributylphosphanium
CID 10573102
4-propyloctan-2-one
CID 15632958
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
4-methylsulfanylhexan-2-one
CID 87313062
S-triacontan-13-yl propanethioate
CID 57225678
4-bromononan-2-one
CID 86211202
7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium
CID 158989536

Frequently Asked Questions

What is the IUPAC name of S-[(4R)-2-oxooctan-4-yl] ethanethioate?
The IUPAC name of S-[(4R)-2-oxooctan-4-yl] ethanethioate (CID 177496726) is S-[(4R)-2-oxooctan-4-yl] ethanethioate.
What is the SMILES notation for S-[(4R)-2-oxooctan-4-yl] ethanethioate?
The canonical SMILES for S-[(4R)-2-oxooctan-4-yl] ethanethioate is CCCCC(CC(C)=O)SC(C)=O.
What is the InChIKey of S-[(4R)-2-oxooctan-4-yl] ethanethioate?
The InChIKey is FRFFBEDKNFYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-5-6-10(7-8(2)11)13-9(3)12/h10H,4-7H2,1-3H3.
What are the key properties of S-[(4R)-2-oxooctan-4-yl] ethanethioate?
S-[(4R)-2-oxooctan-4-yl] ethanethioate has a molecular weight of 202.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4R)-2-oxooctan-4-yl] ethanethioate is sourced from PubChem (CID 177496726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).