N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide

C14H18ClNO2S — CID 114302988

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCS2)cc1CCl
InChIInChI=1S/C14H18ClNO2S/c1-2-18-12-6-5-11(8-10(12)9-15)16-14(17)13-4-3-7-19-13/h5-6,8,13H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyRAIZKBLTYLJKRP-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.66
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide

N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide (PubChem CID 114302988) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide
PubChem CID114302988
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCS2)cc1CCl
InChIInChI=1S/C14H18ClNO2S/c1-2-18-12-6-5-11(8-10(12)9-15)16-14(17)13-4-3-7-19-13/h5-6,8,13H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyRAIZKBLTYLJKRP-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.66
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-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
CID 114302927
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
N-[3-(chloromethyl)-4-ethoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003246
N-[3-(chloromethyl)-4-ethoxyphenyl]oxolane-3-carboxamide
CID 113272873
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 114302940
N-[3-(chloromethyl)-4-ethoxyphenyl]pyridazine-4-carboxamide
CID 104672631

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide (CID 114302988) is N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide is CCOc1ccc(NC(=O)C2CCCS2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide?
The InChIKey is RAIZKBLTYLJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-2-18-12-6-5-11(8-10(12)9-15)16-14(17)13-4-3-7-19-13/h5-6,8,13H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide has a molecular weight of 299.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide is sourced from PubChem (CID 114302988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).