S-ethyl 2-methylpentanethioate

C8H16OS — CID 13181359

IUPACS-ethyl 2-methylpentanethioate
SMILESCCCC(C)C(=O)SCC
InChIInChI=1S/C8H16OS/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyUSYFQDIZYYPBAL-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.70
Rot. Bonds4

About S-ethyl 2-methylpentanethioate

S-ethyl 2-methylpentanethioate (PubChem CID 13181359) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-ethyl 2-methylpentanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylpentanethioate
PubChem CID13181359
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-ethyl 2-methylpentanethioate
SMILESCCCC(C)C(=O)SCC
InChIInChI=1S/C8H16OS/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
InChIKeyUSYFQDIZYYPBAL-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.70
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

(6S)-4,6-dimethylnonan-5-one
CID 177467625
(4R)-4-methylheptan-3-one
CID 12696684
(4R)-2,4-dimethylheptan-3-one
CID 6999069
CID 159174397
CID 159174397
(2R)-2-methylpentanoyl chloride
CID 7160703
(3S)-3-methyl-2-oxohexanamide
CID 145466724
magnesium bis(2-methylpentanoate)
CID 140813982
lithium 2-methylpentanoate
CID 122554466
S-(3-methylhexyl) ethanethioate
CID 123530328
2,5-dimethyloctan-4-one
CID 88817499
2-ethylsulfanylcarbonylsulfanylpentanoic acid
CID 175830913
(2S)-2-(iodoamino)pentanoic acid
CID 175707899

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-methylpentanethioate?
The IUPAC name of S-ethyl 2-methylpentanethioate (CID 13181359) is S-ethyl 2-methylpentanethioate.
What is the SMILES notation for S-ethyl 2-methylpentanethioate?
The canonical SMILES for S-ethyl 2-methylpentanethioate is CCCC(C)C(=O)SCC.
What is the InChIKey of S-ethyl 2-methylpentanethioate?
The InChIKey is USYFQDIZYYPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3.
What are the key properties of S-ethyl 2-methylpentanethioate?
S-ethyl 2-methylpentanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylpentanethioate is sourced from PubChem (CID 13181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).