N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

C12H15ClFNO2S — CID 81145602

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(F)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyZTLMGIOFAAYYJB-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.15
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 81145602) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID81145602
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(F)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyZTLMGIOFAAYYJB-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 81145602) is N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2ccc(F)c(Cl)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZTLMGIOFAAYYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 291.77 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81145602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).