N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

C12H16ClNO2S — CID 43424910

IUPACN-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c1-12(6-7-17(15,16)9-12)14-8-10-4-2-3-5-11(10)13/h2-5,14H,6-9H2,1H3
InChIKeyNKJOJFAOWKIUOY-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.01
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43424910) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43424910
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC NameN-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c1-12(6-7-17(15,16)9-12)14-8-10-4-2-3-5-11(10)13/h2-5,14H,6-9H2,1H3
InChIKeyNKJOJFAOWKIUOY-UHFFFAOYSA-N
XLogP2.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 63062115
3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine
CID 43780137
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 83086859
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 18124406

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43424910) is N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2ccccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NKJOJFAOWKIUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-12(6-7-17(15,16)9-12)14-8-10-4-2-3-5-11(10)13/h2-5,14H,6-9H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 273.78 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43424910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).