S-(1-methoxy-4-methylpentan-3-yl) ethanethioate

C9H18O2S — CID 12009854

IUPACS-(1-methoxy-4-methylpentan-3-yl) ethanethioate
SMILESCOCCC(SC(C)=O)C(C)C
InChIInChI=1S/C9H18O2S/c1-7(2)9(5-6-11-4)12-8(3)10/h7,9H,5-6H2,1-4H3
InChIKeyLXGSKTFRGINFQH-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.33
Rot. Bonds5

About S-(1-methoxy-4-methylpentan-3-yl) ethanethioate

S-(1-methoxy-4-methylpentan-3-yl) ethanethioate (PubChem CID 12009854) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-(1-methoxy-4-methylpentan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-methoxy-4-methylpentan-3-yl) ethanethioate
PubChem CID12009854
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-(1-methoxy-4-methylpentan-3-yl) ethanethioate
SMILESCOCCC(SC(C)=O)C(C)C
InChIInChI=1S/C9H18O2S/c1-7(2)9(5-6-11-4)12-8(3)10/h7,9H,5-6H2,1-4H3
InChIKeyLXGSKTFRGINFQH-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.33
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

(3-Butylsulfanyl-4-methylpentyl) propanoate
CID 54325144
(1-Butan-2-ylsulfanyl-4-methylpentyl) propanoate
CID 57174713
4-(Acetylthiomethyl)tetrahydropyran
CID 59704018
1-Methoxy-2,4-dimethyl-3-methylsulfanylpentane
CID 87313981
S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate
CID 88948344
S-[3-(3-methylbutoxy)propyl] ethanethioate
CID 88961294
1-Methoxy-2,4-dimethyl-5-methylsulfanylpentane
CID 89091081
1-(4-Methoxybutylsulfanyl)-4-methylpentane
CID 117617412
S-[2-(3-methylbutoxy)ethyl] ethanethioate
CID 118885501
S-(3-methyloxan-4-yl) ethanethioate
CID 123984038
S-[(3R,4R)-3-methyloxan-4-yl] ethanethioate
CID 140251872
S-[(3R)-1-methoxy-4-methylpentan-3-yl] ethanethioate
CID 141591406

Frequently Asked Questions

What is the IUPAC name of S-(1-methoxy-4-methylpentan-3-yl) ethanethioate?
The IUPAC name of S-(1-methoxy-4-methylpentan-3-yl) ethanethioate (CID 12009854) is S-(1-methoxy-4-methylpentan-3-yl) ethanethioate.
What is the SMILES notation for S-(1-methoxy-4-methylpentan-3-yl) ethanethioate?
The canonical SMILES for S-(1-methoxy-4-methylpentan-3-yl) ethanethioate is COCCC(SC(C)=O)C(C)C.
What is the InChIKey of S-(1-methoxy-4-methylpentan-3-yl) ethanethioate?
The InChIKey is LXGSKTFRGINFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-7(2)9(5-6-11-4)12-8(3)10/h7,9H,5-6H2,1-4H3.
What are the key properties of S-(1-methoxy-4-methylpentan-3-yl) ethanethioate?
S-(1-methoxy-4-methylpentan-3-yl) ethanethioate has a molecular weight of 190.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methoxy-4-methylpentan-3-yl) ethanethioate is sourced from PubChem (CID 12009854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).