3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate

C15H26O4S — CID 142264084

IUPAC3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSC(C)(C)OC1CCCCO1
InChIInChI=1S/C15H26O4S/c1-12(2)14(16)18-10-7-11-20-15(3,4)19-13-8-5-6-9-17-13/h13H,1,5-11H2,2-4H3
InChIKeyZQXWAEPNWZSQHN-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.51
Rot. Bonds8

About 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate

3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate (PubChem CID 142264084) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate
PubChem CID142264084
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Name3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSC(C)(C)OC1CCCCO1
InChIInChI=1S/C15H26O4S/c1-12(2)14(16)18-10-7-11-20-15(3,4)19-13-8-5-6-9-17-13/h13H,1,5-11H2,2-4H3
InChIKeyZQXWAEPNWZSQHN-UHFFFAOYSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium
CID 163885326
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
4-(oxiran-2-ylmethoxy)butyl 2-methylprop-2-enoate;3-(oxiran-2-ylmethoxy)propyl 2-methylprop-2-enoate
CID 158042491
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
8-methylnonyl 2-methylprop-2-enoate;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 70019824
[chloro-methoxy-(oxolan-2-yloxy)methyl] 2-methylprop-2-enoate
CID 151095548
4-(2-methoxypropan-2-yloxy)butyl 2-methylprop-2-enoate
CID 139724088

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate (CID 142264084) is 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCSC(C)(C)OC1CCCCO1.
What is the InChIKey of 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate?
The InChIKey is ZQXWAEPNWZSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S/c1-12(2)14(16)18-10-7-11-20-15(3,4)19-13-8-5-6-9-17-13/h13H,1,5-11H2,2-4H3.
What are the key properties of 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate?
3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate has a molecular weight of 302.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 142264084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).