tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate

C19H26O3S — CID 126961938

IUPACtert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3
InChIKeyVWWUFYFPZFWULY-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.73
Rot. Bonds8

About tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate

tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate (PubChem CID 126961938) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate
PubChem CID126961938
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3
InChIKeyVWWUFYFPZFWULY-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The IUPAC name of tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate (CID 126961938) is tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate.
What is the SMILES notation for tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The canonical SMILES for tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate is C=CCSC(CC=C)(C(=O)OC(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The InChIKey is VWWUFYFPZFWULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3.
What are the key properties of tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate has a molecular weight of 334.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxyphenyl)-2-prop-2-enylsulfanylpent-4-enoate is sourced from PubChem (CID 126961938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).