1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine

C14H21NO2S2 — CID 107165823

IUPAC1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO2S2/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyBDWQEYNZRNWIMS-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.49
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine

1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107165823) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107165823
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO2S2/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyBDWQEYNZRNWIMS-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295342
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931797
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
CID 113412268
N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
CID 115719880
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
1-(4-fluorophenyl)-2-methyl-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131508
1-(6-methoxynaphthalen-2-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107166080
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107165823) is 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine is CC(NCC1CCSC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is BDWQEYNZRNWIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 299.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107165823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).