4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate

C17H24O2S — CID 66643500

IUPAC4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSC(C)(C)c1ccccc1
InChIInChI=1S/C17H24O2S/c1-14(2)16(18)19-12-8-9-13-20-17(3,4)15-10-6-5-7-11-15/h5-7,10-11H,1,8-9,12-13H2,2-4H3
InChIKeyJGLCYFOGBOHSFM-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.55
Rot. Bonds8

About 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate

4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate (PubChem CID 66643500) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
PubChem CID66643500
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSC(C)(C)c1ccccc1
InChIInChI=1S/C17H24O2S/c1-14(2)16(18)19-12-8-9-13-20-17(3,4)15-10-6-5-7-11-15/h5-7,10-11H,1,8-9,12-13H2,2-4H3
InChIKeyJGLCYFOGBOHSFM-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate
CID 66777733
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate (CID 66643500) is 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCSC(C)(C)c1ccccc1.
What is the InChIKey of 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate?
The InChIKey is JGLCYFOGBOHSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-14(2)16(18)19-12-8-9-13-20-17(3,4)15-10-6-5-7-11-15/h5-7,10-11H,1,8-9,12-13H2,2-4H3.
What are the key properties of 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate?
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate has a molecular weight of 292.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 66643500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).