(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate

C14H16O3S — CID 139751824

IUPAC(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(SC(=O)CCC)cc1
InChIInChI=1S/C14H16O3S/c1-4-5-13(15)18-12-8-6-11(7-9-12)17-14(16)10(2)3/h6-9H,2,4-5H2,1,3H3
InChIKeyDUBBWPKHYHOXKF-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.59
Rot. Bonds5

About (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate

(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate (PubChem CID 139751824) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
PubChem CID139751824
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(SC(=O)CCC)cc1
InChIInChI=1S/C14H16O3S/c1-4-5-13(15)18-12-8-6-11(7-9-12)17-14(16)10(2)3/h6-9H,2,4-5H2,1,3H3
InChIKeyDUBBWPKHYHOXKF-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
CID 70403164
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
CID 123529035
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide
CID 134821563
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858

Frequently Asked Questions

What is the IUPAC name of (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate (CID 139751824) is (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(SC(=O)CCC)cc1.
What is the InChIKey of (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate?
The InChIKey is DUBBWPKHYHOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-4-5-13(15)18-12-8-6-11(7-9-12)17-14(16)10(2)3/h6-9H,2,4-5H2,1,3H3.
What are the key properties of (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate?
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate has a molecular weight of 264.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoylsulfanylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139751824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).