(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one

C8H13NOS — CID 131227250

IUPAC(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
SMILESC=CCS[C@@H]1NC(=O)[C@H]1CC
InChIInChI=1S/C8H13NOS/c1-3-5-11-8-6(4-2)7(10)9-8/h3,6,8H,1,4-5H2,2H3,(H,9,10)/t6-,8+/m1/s1
InChIKeyWFDLONSCDQPHEN-SVRRBLITSA-N
MW171.26 g/mol
LogP1.39
Rot. Bonds4

About (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one

(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one (PubChem CID 131227250) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
PubChem CID131227250
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
SMILESC=CCS[C@@H]1NC(=O)[C@H]1CC
InChIInChI=1S/C8H13NOS/c1-3-5-11-8-6(4-2)7(10)9-8/h3,6,8H,1,4-5H2,2H3,(H,9,10)/t6-,8+/m1/s1
InChIKeyWFDLONSCDQPHEN-SVRRBLITSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(4-methylphenyl)sulfanylazetidin-2-one
CID 154224083
dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate
CID 15511996
3-butyl-4-ethenylazetidin-2-one
CID 13000011
(3S,4S)-3-ethyl-4-propylazetidin-2-one
CID 55287700
(3S,4R)-4-acetyl-3-ethylazetidin-2-one
CID 131846194
(3S,4S)-3-ethyl-4-phenylazetidin-2-one
CID 7056749
2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
CID 158435421
(3R,4S)-3,4-bis(but-3-enyl)azetidin-2-one
CID 138980136
3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
CID 106432836
3,4-diethylcyclobutane-1,2-dione
CID 141348046
(3S,4S)-3,4-bis(ethenyl)azetidin-2-one
CID 55298762
(2S,3R)-4-oxo-3-prop-2-enylazetidine-2-carboxylic acid
CID 70320136

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one?
The IUPAC name of (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one (CID 131227250) is (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one is C=CCS[C@@H]1NC(=O)[C@H]1CC.
What is the InChIKey of (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one?
The InChIKey is WFDLONSCDQPHEN-SVRRBLITSA-N. The full InChI is InChI=1S/C8H13NOS/c1-3-5-11-8-6(4-2)7(10)9-8/h3,6,8H,1,4-5H2,2H3,(H,9,10)/t6-,8+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one?
(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one has a molecular weight of 171.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one is sourced from PubChem (CID 131227250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).