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

C12H16FNO2S — CID 129364703

IUPAC(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESC[C@@]1(NCc2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-12(5-6-17(15,16)9-12)14-8-10-3-2-4-11(13)7-10/h2-4,7,14H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyIDYMKDWHGPHFHE-GFCCVEGCSA-N
MW257.33 g/mol
LogP1.49
Rot. Bonds3

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

(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 129364703) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID129364703
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESC[C@@]1(NCc2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-12(5-6-17(15,16)9-12)14-8-10-3-2-4-11(13)7-10/h2-4,7,14H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyIDYMKDWHGPHFHE-GFCCVEGCSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine
CID 55209221

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 129364703) is (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is C[C@@]1(NCc2cccc(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is IDYMKDWHGPHFHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-12(5-6-17(15,16)9-12)14-8-10-3-2-4-11(13)7-10/h2-4,7,14H,5-6,8-9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 257.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).