dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium

C17H31O4S+ — CID 58779963

IUPACdibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium
SMILESC=C(C)C(=O)OCC(C)OC(=O)C[S+](CCCC)CCCC
InChIInChI=1S/C17H31O4S/c1-6-8-10-22(11-9-7-2)13-16(18)21-15(5)12-20-17(19)14(3)4/h15H,3,6-13H2,1-2,4-5H3/q+1
InChIKeyOHQIMVXDQWKVCE-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.26
Rot. Bonds12

About dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium

dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium (PubChem CID 58779963) has the molecular formula C17H31O4S+ and a molecular weight of 331.50 g/mol. Its IUPAC name is dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium
PubChem CID58779963
Molecular FormulaC17H31O4S+
Molecular Weight331.50 g/mol
Exact Mass331.19
IUPAC Namedibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium
SMILESC=C(C)C(=O)OCC(C)OC(=O)C[S+](CCCC)CCCC
InChIInChI=1S/C17H31O4S/c1-6-8-10-22(11-9-7-2)13-16(18)21-15(5)12-20-17(19)14(3)4/h15H,3,6-13H2,1-2,4-5H3/q+1
InChIKeyOHQIMVXDQWKVCE-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 87844195
2-[1-(2-methylprop-2-enoyloxy)ethyl]hexyl 2-methylprop-2-enoate
CID 19391086
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
2-(2-methylpentan-2-ylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555482
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
CID 166515106
CID 166515106
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium?
The IUPAC name of dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium (CID 58779963) is dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium.
What is the SMILES notation for dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium?
The canonical SMILES for dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium is C=C(C)C(=O)OCC(C)OC(=O)C[S+](CCCC)CCCC.
What is the InChIKey of dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium?
The InChIKey is OHQIMVXDQWKVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O4S/c1-6-8-10-22(11-9-7-2)13-16(18)21-15(5)12-20-17(19)14(3)4/h15H,3,6-13H2,1-2,4-5H3/q+1.
What are the key properties of dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium?
dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium has a molecular weight of 331.50 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium is sourced from PubChem (CID 58779963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).