N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine

C12H16FNO2S2 — CID 114285155

IUPACN-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine
SMILESCC1CSCC1Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO2S2/c1-8-6-17-7-12(8)14-11-5-9(18(2,15)16)3-4-10(11)13/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyDNDAPAFOFIORGQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.39
Rot. Bonds3

About N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine

N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine (PubChem CID 114285155) has the molecular formula C12H16FNO2S2 and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine
PubChem CID114285155
Molecular FormulaC12H16FNO2S2
Molecular Weight289.40 g/mol
Exact Mass289.06
IUPAC NameN-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine
SMILESCC1CSCC1Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO2S2/c1-8-6-17-7-12(8)14-11-5-9(18(2,15)16)3-4-10(11)13/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyDNDAPAFOFIORGQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine?
The IUPAC name of N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine (CID 114285155) is N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine.
What is the SMILES notation for N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine?
The canonical SMILES for N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine is CC1CSCC1Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine?
The InChIKey is DNDAPAFOFIORGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S2/c1-8-6-17-7-12(8)14-11-5-9(18(2,15)16)3-4-10(11)13/h3-5,8,12,14H,6-7H2,1-2H3.
What are the key properties of N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine?
N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine has a molecular weight of 289.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylsulfonylphenyl)-4-methylthiolan-3-amine is sourced from PubChem (CID 114285155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).