[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone

C14H16ClNO3S — CID 97217115

IUPAC[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@H]1CCS(=O)(=O)C1)N1CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3S/c15-12-3-1-10(2-4-12)13-5-7-16(13)14(17)11-6-8-20(18,19)9-11/h1-4,11,13H,5-9H2/t11-,13-/m0/s1
InChIKeyQEAHVPRKJUWRPQ-AAEUAGOBSA-N
MW313.81 g/mol
LogP2.05
Rot. Bonds2

About [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone

[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone (PubChem CID 97217115) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
PubChem CID97217115
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@H]1CCS(=O)(=O)C1)N1CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3S/c15-12-3-1-10(2-4-12)13-5-7-16(13)14(17)11-6-8-20(18,19)9-11/h1-4,11,13H,5-9H2/t11-,13-/m0/s1
InChIKeyQEAHVPRKJUWRPQ-AAEUAGOBSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone (CID 97217115) is [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone is O=C([C@H]1CCS(=O)(=O)C1)N1CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is QEAHVPRKJUWRPQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-12-3-1-10(2-4-12)13-5-7-16(13)14(17)11-6-8-20(18,19)9-11/h1-4,11,13H,5-9H2/t11-,13-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone?
[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 313.81 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 97217115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).