(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile

C14H15ClN2OS — CID 134933657

IUPAC(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile
SMILESCCCCS[C@@H]1N(c2ccccc2)C(=O)[C@@]1(Cl)C#N
InChIInChI=1S/C14H15ClN2OS/c1-2-3-9-19-13-14(15,10-16)12(18)17(13)11-7-5-4-6-8-11/h4-8,13H,2-3,9H2,1H3/t13-,14-/m0/s1
InChIKeyRINRUAISZSDWBV-KBPBESRZSA-N
MW294.81 g/mol
LogP3.39
Rot. Bonds5

About (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile

(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile (PubChem CID 134933657) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile
PubChem CID134933657
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile
SMILESCCCCS[C@@H]1N(c2ccccc2)C(=O)[C@@]1(Cl)C#N
InChIInChI=1S/C14H15ClN2OS/c1-2-3-9-19-13-14(15,10-16)12(18)17(13)11-7-5-4-6-8-11/h4-8,13H,2-3,9H2,1H3/t13-,14-/m0/s1
InChIKeyRINRUAISZSDWBV-KBPBESRZSA-N
XLogP3.39
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
4-fluoro-3,3-dimethyl-1-phenylazetidin-2-one
CID 67692307
(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate
CID 11416820
3-butylsulfanyl-4-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 22165176
3-butyl-3-chloro-1-phenylquinoline-2,4-dione
CID 15034501
5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one
CID 88644789
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
CID 102090917
pentane;2-phenylacetonitrile
CID 175401788
(2S)-2-butyl-3-phenyl-1,2-dihydroquinazolin-4-one
CID 125492546
1-octyl-4-phenyltetrazol-5-one
CID 15508327
3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one
CID 73263515

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile?
The IUPAC name of (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile (CID 134933657) is (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile.
What is the SMILES notation for (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile?
The canonical SMILES for (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile is CCCCS[C@@H]1N(c2ccccc2)C(=O)[C@@]1(Cl)C#N.
What is the InChIKey of (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile?
The InChIKey is RINRUAISZSDWBV-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-2-3-9-19-13-14(15,10-16)12(18)17(13)11-7-5-4-6-8-11/h4-8,13H,2-3,9H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile?
(2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile has a molecular weight of 294.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butylsulfanyl-3-chloro-4-oxo-1-phenylazetidine-3-carbonitrile is sourced from PubChem (CID 134933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).