1-methoxybutyl 3-sulfanylpropanoate

C8H16O3S — CID 21275999

IUPAC1-methoxybutyl 3-sulfanylpropanoate
SMILESCCCC(OC)OC(=O)CCS
InChIInChI=1S/C8H16O3S/c1-3-4-8(10-2)11-7(9)5-6-12/h8,12H,3-6H2,1-2H3
InChIKeyFNWNKOSIZQNCCI-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.62
Rot. Bonds6

About 1-methoxybutyl 3-sulfanylpropanoate

1-methoxybutyl 3-sulfanylpropanoate (PubChem CID 21275999) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-methoxybutyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name1-methoxybutyl 3-sulfanylpropanoate
PubChem CID21275999
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-methoxybutyl 3-sulfanylpropanoate
SMILESCCCC(OC)OC(=O)CCS
InChIInChI=1S/C8H16O3S/c1-3-4-8(10-2)11-7(9)5-6-12/h8,12H,3-6H2,1-2H3
InChIKeyFNWNKOSIZQNCCI-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
CID 87208268
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
1-decanoyloxybutyl decanoate
CID 141030652
1-acetyloxybutyl hexanoate
CID 57134714
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
1-methoxypropyl octadecanoate
CID 20514350
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
CID 173195028
butane;methyl 3-sulfanylpropaneperoxoate
CID 87339576
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755
1-ethoxybutyl hexanoate
CID 87361313
1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
CID 139900400
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutyl 3-sulfanylpropanoate?
The IUPAC name of 1-methoxybutyl 3-sulfanylpropanoate (CID 21275999) is 1-methoxybutyl 3-sulfanylpropanoate.
What is the SMILES notation for 1-methoxybutyl 3-sulfanylpropanoate?
The canonical SMILES for 1-methoxybutyl 3-sulfanylpropanoate is CCCC(OC)OC(=O)CCS.
What is the InChIKey of 1-methoxybutyl 3-sulfanylpropanoate?
The InChIKey is FNWNKOSIZQNCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-4-8(10-2)11-7(9)5-6-12/h8,12H,3-6H2,1-2H3.
What are the key properties of 1-methoxybutyl 3-sulfanylpropanoate?
1-methoxybutyl 3-sulfanylpropanoate has a molecular weight of 192.28 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutyl 3-sulfanylpropanoate is sourced from PubChem (CID 21275999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).