(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate

C17H17NO4S — CID 10246133

IUPAC(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1cccc(OC)c1OCC(=O)On1ccccc1=S
InChIInChI=1S/C17H17NO4S/c1-3-7-13-8-6-9-14(20-2)17(13)21-12-16(19)22-18-11-5-4-10-15(18)23/h3-11H,12H2,1-2H3/b7-3+
InChIKeyFBURVGWWMCYDGO-XVNBXDOJSA-N
MW331.39 g/mol
LogP3.29
Rot. Bonds6

About (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate

(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 10246133) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID10246133
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1cccc(OC)c1OCC(=O)On1ccccc1=S
InChIInChI=1S/C17H17NO4S/c1-3-7-13-8-6-9-14(20-2)17(13)21-12-16(19)22-18-11-5-4-10-15(18)23/h3-11H,12H2,1-2H3/b7-3+
InChIKeyFBURVGWWMCYDGO-XVNBXDOJSA-N
XLogP3.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate (CID 10246133) is (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1cccc(OC)c1OCC(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is FBURVGWWMCYDGO-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-7-13-8-6-9-14(20-2)17(13)21-12-16(19)22-18-11-5-4-10-15(18)23/h3-11H,12H2,1-2H3/b7-3+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate?
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 331.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 10246133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).