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

C12H12ClNOS — CID 122272704

IUPAC(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC2CC1CS2
InChIInChI=1S/C12H12ClNOS/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyWQECKYBXVZWOOJ-UHFFFAOYSA-N
MW253.75 g/mol
LogP2.67
Rot. Bonds1

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

(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272704) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272704
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC2CC1CS2
InChIInChI=1S/C12H12ClNOS/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyWQECKYBXVZWOOJ-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 587190
3-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805617
4-chloro-N-(2-methyl-1,3-dithian-5-yl)benzamide
CID 2805620
3-chloro-N-tetrahydro-3-thiophenylbenzamide
CID 2805655
9b-(4-Chlorophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455084
(2,4-Dichlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804978
(2-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804981
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 5233401
4-chloro-N-(2-oxothiolan-3-yl)benzamide
CID 2769118
4-Thiazolidinone, 2-(4-chlorophenyl)-3-cyclohexyl-
CID 3272082
Benzamide, N-butyl-4-chloro-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-, monohydrochloride, endo-
CID 3075077
3-chloro-N-(2-oxothiolan-3-yl)benzamide
CID 2769116

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272704) is (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(Cl)cc1)N1CC2CC1CS2.
What is the InChIKey of (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is WQECKYBXVZWOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2.
What are the key properties of (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 253.75 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).