methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate

C17H18O3S — CID 115945081

IUPACmethyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
SMILESCC/C(=C/CSc1ccc(O)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18O3S/c1-3-12(17(19)20-2)10-11-21-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,18H,3,11H2,1-2H3/b12-10-
InChIKeyWFMZWBKOJAEDSB-BENRWUELSA-N
MW302.40 g/mol
LogP4.15
Rot. Bonds5

About methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate

methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate (PubChem CID 115945081) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
PubChem CID115945081
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
SMILESCC/C(=C/CSc1ccc(O)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18O3S/c1-3-12(17(19)20-2)10-11-21-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,18H,3,11H2,1-2H3/b12-10-
InChIKeyWFMZWBKOJAEDSB-BENRWUELSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate (CID 115945081) is methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate is CC/C(=C/CSc1ccc(O)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate?
The InChIKey is WFMZWBKOJAEDSB-BENRWUELSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-12(17(19)20-2)10-11-21-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,18H,3,11H2,1-2H3/b12-10-.
What are the key properties of methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate?
methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate has a molecular weight of 302.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 115945081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).