[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate

C14H28O2S — CID 167089242

IUPAC[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)S(C)(C)C
InChIInChI=1S/C14H28O2S/c1-11(2)12(15)16-13(3,4)10-14(5,6)17(7,8)9/h1,10H2,2-9H3
InChIKeyKEAAQGNTNSTAGX-UHFFFAOYSA-N
MW260.44 g/mol
LogP3.75
Rot. Bonds5

About [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate

[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 167089242) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
PubChem CID167089242
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)S(C)(C)C
InChIInChI=1S/C14H28O2S/c1-11(2)12(15)16-13(3,4)10-14(5,6)17(7,8)9/h1,10H2,2-9H3
InChIKeyKEAAQGNTNSTAGX-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
(2-methyl-1-phosphorosooxypropan-2-yl) 2-methylprop-2-enoate
CID 150505910
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
(5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl) 2-methylprop-2-enoate
CID 147136545
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate (CID 167089242) is [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)(C)S(C)(C)C.
What is the InChIKey of [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is KEAAQGNTNSTAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-11(2)12(15)16-13(3,4)10-14(5,6)17(7,8)9/h1,10H2,2-9H3.
What are the key properties of [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate?
[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 260.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 167089242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).