butyl 2-(5-methylthiophen-3-yl)sulfanylacetate

C11H16O2S2 — CID 91718432

IUPACbutyl 2-(5-methylthiophen-3-yl)sulfanylacetate
SMILESCCCCOC(=O)CSc1csc(C)c1
InChIInChI=1S/C11H16O2S2/c1-3-4-5-13-11(12)8-15-10-6-9(2)14-7-10/h6-7H,3-5,8H2,1-2H3
InChIKeyJUBJLQKIEYUWBN-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.49
Rot. Bonds6

About butyl 2-(5-methylthiophen-3-yl)sulfanylacetate

butyl 2-(5-methylthiophen-3-yl)sulfanylacetate (PubChem CID 91718432) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is butyl 2-(5-methylthiophen-3-yl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(5-methylthiophen-3-yl)sulfanylacetate
PubChem CID91718432
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Namebutyl 2-(5-methylthiophen-3-yl)sulfanylacetate
SMILESCCCCOC(=O)CSc1csc(C)c1
InChIInChI=1S/C11H16O2S2/c1-3-4-5-13-11(12)8-15-10-6-9(2)14-7-10/h6-7H,3-5,8H2,1-2H3
InChIKeyJUBJLQKIEYUWBN-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-methylthiophen-3-yl)sulfanylacetate?
The IUPAC name of butyl 2-(5-methylthiophen-3-yl)sulfanylacetate (CID 91718432) is butyl 2-(5-methylthiophen-3-yl)sulfanylacetate.
What is the SMILES notation for butyl 2-(5-methylthiophen-3-yl)sulfanylacetate?
The canonical SMILES for butyl 2-(5-methylthiophen-3-yl)sulfanylacetate is CCCCOC(=O)CSc1csc(C)c1.
What is the InChIKey of butyl 2-(5-methylthiophen-3-yl)sulfanylacetate?
The InChIKey is JUBJLQKIEYUWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-3-4-5-13-11(12)8-15-10-6-9(2)14-7-10/h6-7H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-(5-methylthiophen-3-yl)sulfanylacetate?
butyl 2-(5-methylthiophen-3-yl)sulfanylacetate has a molecular weight of 244.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-methylthiophen-3-yl)sulfanylacetate is sourced from PubChem (CID 91718432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).