ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate

C16H16O4S — CID 5358773

IUPACethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIInChI=1S/C16H16O4S/c1-3-20-15(18)8-10(2)21-14-9-13(17)11-6-4-5-7-12(11)16(14)19/h4-9,17,19H,3H2,1-2H3/b10-8+
InChIKeyZWPCTBYNLWBREY-CSKARUKUSA-N
MW304.37 g/mol
LogP3.81
Rot. Bonds4

About ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate

ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate (PubChem CID 5358773) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate
PubChem CID5358773
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Nameethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIInChI=1S/C16H16O4S/c1-3-20-15(18)8-10(2)21-14-9-13(17)11-6-4-5-7-12(11)16(14)19/h4-9,17,19H,3H2,1-2H3/b10-8+
InChIKeyZWPCTBYNLWBREY-CSKARUKUSA-N
XLogP3.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate (CID 5358773) is ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate is CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O.
What is the InChIKey of ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate?
The InChIKey is ZWPCTBYNLWBREY-CSKARUKUSA-N. The full InChI is InChI=1S/C16H16O4S/c1-3-20-15(18)8-10(2)21-14-9-13(17)11-6-4-5-7-12(11)16(14)19/h4-9,17,19H,3H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate?
ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate has a molecular weight of 304.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 5358773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).