(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H11ClFNOS — CID 122272792

IUPAC(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CC1CS2
InChIInChI=1S/C12H11ClFNOS/c13-11-3-7(14)1-2-10(11)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2
InChIKeyKOIXINRFIUKAOK-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.81
Rot. Bonds1

About (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272792) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272792
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC Name(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CC1CS2
InChIInChI=1S/C12H11ClFNOS/c13-11-3-7(14)1-2-10(11)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2
InChIKeyKOIXINRFIUKAOK-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
(5-chlorothiophen-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
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(5-chlorofuran-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 130690334
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CID 72941067
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
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CID 128983598
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
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[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133131741
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272792) is (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(F)cc1Cl)N1CC2CC1CS2.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is KOIXINRFIUKAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c13-11-3-7(14)1-2-10(11)12(16)15-5-9-4-8(15)6-17-9/h1-3,8-9H,4-6H2.
What are the key properties of (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 271.74 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).