[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone

C10H16BrNOS — CID 130531474

IUPAC[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CC(CBr)C1
InChIInChI=1S/C10H16BrNOS/c11-5-8-6-12(7-8)10(13)9-3-1-2-4-14-9/h8-9H,1-7H2
InChIKeyGQERXJWHPIBLGS-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.13
Rot. Bonds2

About [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone

[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone (PubChem CID 130531474) has the molecular formula C10H16BrNOS and a molecular weight of 278.22 g/mol. Its IUPAC name is [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
PubChem CID130531474
Molecular FormulaC10H16BrNOS
Molecular Weight278.22 g/mol
Exact Mass277.01
IUPAC Name[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CC(CBr)C1
InChIInChI=1S/C10H16BrNOS/c11-5-8-6-12(7-8)10(13)9-3-1-2-4-14-9/h8-9H,1-7H2
InChIKeyGQERXJWHPIBLGS-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
(3-fluoroazetidin-1-yl)-(thiolan-2-yl)methanone
CID 130626212
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
[4-(cyclopropylmethylamino)piperidin-1-yl]-(thian-2-yl)methanone
CID 115307101
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone
CID 113414698
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
CID 114781440
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
CID 81212078
(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
CID 114683554
4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
CID 110850168

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone (CID 130531474) is [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone is O=C(C1CCCCS1)N1CC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone?
The InChIKey is GQERXJWHPIBLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNOS/c11-5-8-6-12(7-8)10(13)9-3-1-2-4-14-9/h8-9H,1-7H2.
What are the key properties of [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone?
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone has a molecular weight of 278.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 130531474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).