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

C15H20ClNO2S — CID 114302927

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCCS2)cc1CCl
InChIInChI=1S/C15H20ClNO2S/c1-2-19-13-7-6-12(9-11(13)10-16)17-15(18)14-5-3-4-8-20-14/h6-7,9,14H,2-5,8,10H2,1H3,(H,17,18)
InChIKeyGMPHRUDMGFCDEL-UHFFFAOYSA-N
MW313.85 g/mol
LogP4.05
Rot. Bonds5

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

N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide (PubChem CID 114302927) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
PubChem CID114302927
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCCS2)cc1CCl
InChIInChI=1S/C15H20ClNO2S/c1-2-19-13-7-6-12(9-11(13)10-16)17-15(18)14-5-3-4-8-20-14/h6-7,9,14H,2-5,8,10H2,1H3,(H,17,18)
InChIKeyGMPHRUDMGFCDEL-UHFFFAOYSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 54.05
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]thiolane-2-carboxamide
CID 114302988
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
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
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]thiane-2-carboxamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide (CID 114302927) is N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide is CCOc1ccc(NC(=O)C2CCCCS2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide?
The InChIKey is GMPHRUDMGFCDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-2-19-13-7-6-12(9-11(13)10-16)17-15(18)14-5-3-4-8-20-14/h6-7,9,14H,2-5,8,10H2,1H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide has a molecular weight of 313.85 g/mol, XLogP of 4.05, 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]thiane-2-carboxamide is sourced from PubChem (CID 114302927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).