S-[(3R)-1-methoxyheptan-3-yl] ethanethioate

C10H20O2S — CID 12009859

IUPACS-[(3R)-1-methoxyheptan-3-yl] ethanethioate
SMILESCCCC[C@H](CCOC)SC(C)=O
InChIInChI=1S/C10H20O2S/c1-4-5-6-10(7-8-12-3)13-9(2)11/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyQTANCVYSDSTNGU-SNVBAGLBSA-N
MW204.33 g/mol
LogP2.86
Rot. Bonds7

About S-[(3R)-1-methoxyheptan-3-yl] ethanethioate

S-[(3R)-1-methoxyheptan-3-yl] ethanethioate (PubChem CID 12009859) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is S-[(3R)-1-methoxyheptan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-1-methoxyheptan-3-yl] ethanethioate
PubChem CID12009859
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC NameS-[(3R)-1-methoxyheptan-3-yl] ethanethioate
SMILESCCCC[C@H](CCOC)SC(C)=O
InChIInChI=1S/C10H20O2S/c1-4-5-6-10(7-8-12-3)13-9(2)11/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyQTANCVYSDSTNGU-SNVBAGLBSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.86
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-pentadecan-7-yl ethanethioate
CID 171608325
S-heptan-3-yl ethanethioate
CID 135010806
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
ethyl 1-methoxyhexan-3-ylsulfanylformate
CID 87129548
bis(acetylsulfanyl)methyl-tributylphosphanium
CID 10573102
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
S-triacontan-13-yl propanethioate
CID 57225678
(3S)-3-chloro-1-methoxyheptane
CID 129365628
1-methoxy-3-methyltridecan-4-one
CID 115807260
hexyl 2-amino-4-methoxybutanoate
CID 62478651
tributyl(2-methoxyethyl)phosphanium
CID 25047739
3-ethylsulfanylheptan-2-one
CID 15473446

Frequently Asked Questions

What is the IUPAC name of S-[(3R)-1-methoxyheptan-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-1-methoxyheptan-3-yl] ethanethioate (CID 12009859) is S-[(3R)-1-methoxyheptan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-1-methoxyheptan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-1-methoxyheptan-3-yl] ethanethioate is CCCC[C@H](CCOC)SC(C)=O.
What is the InChIKey of S-[(3R)-1-methoxyheptan-3-yl] ethanethioate?
The InChIKey is QTANCVYSDSTNGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H20O2S/c1-4-5-6-10(7-8-12-3)13-9(2)11/h10H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of S-[(3R)-1-methoxyheptan-3-yl] ethanethioate?
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate has a molecular weight of 204.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-1-methoxyheptan-3-yl] ethanethioate is sourced from PubChem (CID 12009859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).