3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate

C9H18O2S — CID 150380231

IUPAC3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCS(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-9(10)11-7-6-8-12(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyGZORICZUPRKFPY-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.80
Rot. Bonds5

About 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate

3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate (PubChem CID 150380231) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
PubChem CID150380231
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCS(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-9(10)11-7-6-8-12(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyGZORICZUPRKFPY-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-methoxybutyl prop-2-enoate
CID 22321356
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate?
The IUPAC name of 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate (CID 150380231) is 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate?
The canonical SMILES for 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate is C=CC(=O)OCCCS(C)(C)C.
What is the InChIKey of 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate?
The InChIKey is GZORICZUPRKFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-9(10)11-7-6-8-12(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate?
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate has a molecular weight of 190.31 g/mol, XLogP of 1.80, 5 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 prop-2-enoate is sourced from PubChem (CID 150380231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).