[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone

C11H18ClNOS — CID 80595569

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCCC1CCl
InChIInChI=1S/C11H18ClNOS/c12-8-9-4-3-6-13(9)11(14)10-5-1-2-7-15-10/h9-10H,1-8H2
InChIKeyJZLVTYUWVSXPTL-UHFFFAOYSA-N
MW247.79 g/mol
LogP2.50
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone (PubChem CID 80595569) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
PubChem CID80595569
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCCC1CCl
InChIInChI=1S/C11H18ClNOS/c12-8-9-4-3-6-13(9)11(14)10-5-1-2-7-15-10/h9-10H,1-8H2
InChIKeyJZLVTYUWVSXPTL-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 52.50
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

[2-(aminomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595775
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
1-[1-(thiane-2-carbonyl)piperidin-2-yl]propan-2-one
CID 80594435
[2-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80596527
(2R)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594021
1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594408
[2-(chloromethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003183
(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
CID 80594026
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 164655881
[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone
CID 116639039
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone (CID 80595569) is [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone is O=C(C1CCCCS1)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The InChIKey is JZLVTYUWVSXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNOS/c12-8-9-4-3-6-13(9)11(14)10-5-1-2-7-15-10/h9-10H,1-8H2.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone has a molecular weight of 247.79 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 80595569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).