N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide

C15H20ClNOS — CID 107233476

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCc1ccc(CCl)cc1
InChIInChI=1S/C15H20ClNOS/c16-10-13-1-3-14(4-2-13)11-17-15(18)9-12-5-7-19-8-6-12/h1-4,12H,5-11H2,(H,17,18)
InChIKeyUDCWMHNCCHBCJD-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.57
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide

N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide (PubChem CID 107233476) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide
PubChem CID107233476
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCc1ccc(CCl)cc1
InChIInChI=1S/C15H20ClNOS/c16-10-13-1-3-14(4-2-13)11-17-15(18)9-12-5-7-19-8-6-12/h1-4,12H,5-11H2,(H,17,18)
InChIKeyUDCWMHNCCHBCJD-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099
N-[[4-(chloromethyl)phenyl]methyl]-3-cyclopentylpropanamide
CID 107233470
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
N-[[4-(bromomethyl)phenyl]methyl]-2-cycloheptylacetamide
CID 107233781
2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55447256
2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 167929677
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
2-cyclopentyl-N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]acetamide
CID 156825138
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide
CID 83135748
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
2-(1-cyclopropylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110754744

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide (CID 107233476) is N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide?
The InChIKey is UDCWMHNCCHBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c16-10-13-1-3-14(4-2-13)11-17-15(18)9-12-5-7-19-8-6-12/h1-4,12H,5-11H2,(H,17,18).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide?
N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide has a molecular weight of 297.85 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 107233476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).