N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide

C9H16ClNO2S — CID 106300644

IUPACN-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C9H16ClNO2S/c1-14-6-8(12)11-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyRXLHIFJDMOXNJA-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.25
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide

N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide (PubChem CID 106300644) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
PubChem CID106300644
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C9H16ClNO2S/c1-14-6-8(12)11-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyRXLHIFJDMOXNJA-UHFFFAOYSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-3-methylbutanamide
CID 106300477
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
N-[4-(chloromethyl)oxan-4-yl]-2,2-dimethylpropanamide
CID 106300401
N-[4-(chloromethyl)oxan-4-yl]-3-cyclohexylpropanamide
CID 106300473
N-[4-(chloromethyl)oxan-4-yl]-2-(2-methylphenyl)acetamide
CID 114170463
N-[4-(chloromethyl)oxan-4-yl]-2-methylcyclopropane-1-carboxamide
CID 106300320
tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
CID 106300353
N-[3-(chloromethyl)oxolan-3-yl]acetamide
CID 131008261
N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide
CID 106300497
N-(1-methylcyclopentyl)-2-methylsulfanylacetamide
CID 131154660
4-(chloromethyl)-N-(2-methylsulfanylethyl)oxan-4-amine
CID 106299922
4-(chloromethyl)-N-(3-methylsulfanylpropyl)oxan-4-amine
CID 106299611

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide (CID 106300644) is N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide is CSCC(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is RXLHIFJDMOXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-14-6-8(12)11-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide?
N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 237.75 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 106300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).