N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide

C13H16ClNOS — CID 115456171

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1(CCl)CC1
InChIInChI=1S/C13H16ClNOS/c14-9-13(6-7-13)10-15-12(16)8-17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKeyGFEXLJHACPXCTM-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.91
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide (PubChem CID 115456171) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
PubChem CID115456171
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1(CCl)CC1
InChIInChI=1S/C13H16ClNOS/c14-9-13(6-7-13)10-15-12(16)8-17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKeyGFEXLJHACPXCTM-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.91
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-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 79039200
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
N-(2-chloroprop-2-enyl)-2-phenylsulfanylacetamide
CID 115636458
N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 91783003
2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
2-phenylsulfanylacetohydrazide
CID 7037418
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylacetamide
CID 114757977
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-(4-chlorophenyl)acetamide
CID 115455902
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide (CID 115456171) is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide?
The InChIKey is GFEXLJHACPXCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-9-13(6-7-13)10-15-12(16)8-17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide has a molecular weight of 269.80 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 115456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).