methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate

C13H16O3S — CID 170479195

IUPACmethyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=CCCS)cc1
InChIInChI=1S/C13H16O3S/c1-15-13(14)10-16-12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9-10H2,1H3
InChIKeyPNTDOOQONJNPNK-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate

methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate (PubChem CID 170479195) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
PubChem CID170479195
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=CCCS)cc1
InChIInChI=1S/C13H16O3S/c1-15-13(14)10-16-12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9-10H2,1H3
InChIKeyPNTDOOQONJNPNK-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate (CID 170479195) is methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate is COC(=O)COc1ccc(C=CCCS)cc1.
What is the InChIKey of methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate?
The InChIKey is PNTDOOQONJNPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-15-13(14)10-16-12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9-10H2,1H3.
What are the key properties of methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate?
methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate has a molecular weight of 252.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate is sourced from PubChem (CID 170479195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).