N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide

C11H12ClNO3S — CID 57222291

IUPACN-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide
SMILESCS(=O)CC(=O)c1cc(CCl)ccc1NC=O
InChIInChI=1S/C11H12ClNO3S/c1-17(16)6-11(15)9-4-8(5-12)2-3-10(9)13-7-14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyIZGSXCLKDLQMAX-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.55
Rot. Bonds6

About N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide

N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide (PubChem CID 57222291) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide
PubChem CID57222291
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC NameN-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide
SMILESCS(=O)CC(=O)c1cc(CCl)ccc1NC=O
InChIInChI=1S/C11H12ClNO3S/c1-17(16)6-11(15)9-4-8(5-12)2-3-10(9)13-7-14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyIZGSXCLKDLQMAX-UHFFFAOYSA-N
XLogP1.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide?
The IUPAC name of N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide (CID 57222291) is N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide.
What is the SMILES notation for N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide?
The canonical SMILES for N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide is CS(=O)CC(=O)c1cc(CCl)ccc1NC=O.
What is the InChIKey of N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide?
The InChIKey is IZGSXCLKDLQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-17(16)6-11(15)9-4-8(5-12)2-3-10(9)13-7-14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide?
N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide has a molecular weight of 273.74 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-2-(2-methylsulfinylacetyl)phenyl]formamide is sourced from PubChem (CID 57222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).