N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C12H16ClNO2S — CID 43648929

IUPACN-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(CCl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c1-14(12-6-7-17(15,16)9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyYYMUMRMMRFKZGW-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.05
Rot. Bonds3

About N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648929) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648929
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC NameN-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(CCl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c1-14(12-6-7-17(15,16)9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyYYMUMRMMRFKZGW-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
CID 79177232
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine
CID 43648934
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 62284182

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648929) is N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(c1ccc(CCl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is YYMUMRMMRFKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-14(12-6-7-17(15,16)9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3.
What are the key properties of N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 273.79 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).