[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone

C10H16ClNOS — CID 130531426

IUPAC[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CC(CCl)C2)CCCS1
InChIInChI=1S/C10H16ClNOS/c1-10(3-2-4-14-10)9(13)12-6-8(5-11)7-12/h8H,2-7H2,1H3
InChIKeyMHTYBRRYRGXXQI-UHFFFAOYSA-N
MW233.76 g/mol
LogP1.97
Rot. Bonds2

About [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone

[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone (PubChem CID 130531426) has the molecular formula C10H16ClNOS and a molecular weight of 233.76 g/mol. Its IUPAC name is [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone
PubChem CID130531426
Molecular FormulaC10H16ClNOS
Molecular Weight233.76 g/mol
Exact Mass233.06
IUPAC Name[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CC(CCl)C2)CCCS1
InChIInChI=1S/C10H16ClNOS/c1-10(3-2-4-14-10)9(13)12-6-8(5-11)7-12/h8H,2-7H2,1H3
InChIKeyMHTYBRRYRGXXQI-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone?
The IUPAC name of [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone (CID 130531426) is [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone is CC1(C(=O)N2CC(CCl)C2)CCCS1.
What is the InChIKey of [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone?
The InChIKey is MHTYBRRYRGXXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNOS/c1-10(3-2-4-14-10)9(13)12-6-8(5-11)7-12/h8H,2-7H2,1H3.
What are the key properties of [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone?
[3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone has a molecular weight of 233.76 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)azetidin-1-yl]-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 130531426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).