3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate

C14H30O2S — CID 123619579

IUPAC3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCCCS(C)(C)C
InChIInChI=1S/C14H30O2S/c1-12(11-14(2,3)4)13(15)16-9-8-10-17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyZFYWZBQKGVMCGH-UHFFFAOYSA-N
MW262.46 g/mol
LogP3.69
Rot. Bonds6

About 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate

3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate (PubChem CID 123619579) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate
PubChem CID123619579
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Name3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCCCS(C)(C)C
InChIInChI=1S/C14H30O2S/c1-12(11-14(2,3)4)13(15)16-9-8-10-17(5,6)7/h12H,8-11H2,1-7H3
InChIKeyZFYWZBQKGVMCGH-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(methylthio)valerate
CID 57509241
3-(Methylthio)propyl isovalerate
CID 3019958
Diethyl 2-(3-(methylthio)propyl)malonate
CID 22116415
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331
3,3-Dimethyl-5-(methylsulfanylmethyl)oxolan-2-one
CID 132551218
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339783
Ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
Butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340007
Butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340033

Frequently Asked Questions

What is the IUPAC name of 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate?
The IUPAC name of 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate (CID 123619579) is 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate?
The canonical SMILES for 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate is CC(CC(C)(C)C)C(=O)OCCCS(C)(C)C.
What is the InChIKey of 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate?
The InChIKey is ZFYWZBQKGVMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-12(11-14(2,3)4)13(15)16-9-8-10-17(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate?
3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate has a molecular weight of 262.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trimethyl-λ4-sulfanyl)propyl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 123619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).