tert-butyl 3-prop-2-enylsulfanylpropanoate

C10H18O2S — CID 545440

IUPACtert-butyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2S/c1-5-7-13-8-6-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyOIBRVXJGZBHPFT-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 3-prop-2-enylsulfanylpropanoate

tert-butyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 545440) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is tert-butyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-prop-2-enylsulfanylpropanoate
PubChem CID545440
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nametert-butyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2S/c1-5-7-13-8-6-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyOIBRVXJGZBHPFT-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(tert-butylsulfanyl)propanoate
CID 287576
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Propionic acid, 3-(allylthio)-, sec-butyl ester
CID 535126
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
Propionic acid, 3-(allylthio)-, isopropyl ester
CID 535128
Propionic acid, 3-(allylthio)-, isobutyl ester
CID 545376
Tert-butyl 3-ethylsulfanylpropanoate
CID 53655166
Tert-butyl 3-acetylsulfanylpropanoate
CID 57044591
2-Allylsulfanyl-2-methyl-propionic acid ethyl ester
CID 57866374
methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate
CID 88591345
2-(3-Oxo-3-prop-2-enylsulfanyloxypropyl)sulfanylpropan-2-yl 3-sulfanylpropanoate
CID 89101207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of tert-butyl 3-prop-2-enylsulfanylpropanoate (CID 545440) is tert-butyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for tert-butyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is OIBRVXJGZBHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-5-7-13-8-6-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-prop-2-enylsulfanylpropanoate?
tert-butyl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 545440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).