1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine

C15H23NO2S2 — CID 80595105

IUPAC1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO2S2/c1-12(16-11-14-5-3-4-10-19-14)13-6-8-15(9-7-13)20(2,17)18/h6-9,12,14,16H,3-5,10-11H2,1-2H3
InChIKeyQHXNSTQZRKKTKS-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.03
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine

1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80595105) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80595105
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC Name1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO2S2/c1-12(16-11-14-5-3-4-10-19-14)13-6-8-15(9-7-13)20(2,17)18/h6-9,12,14,16H,3-5,10-11H2,1-2H3
InChIKeyQHXNSTQZRKKTKS-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931797
4-(1-hydroxyethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80585886
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80595105) is 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine is CC(NCC1CCCCS1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is QHXNSTQZRKKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-12(16-11-14-5-3-4-10-19-14)13-6-8-15(9-7-13)20(2,17)18/h6-9,12,14,16H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 313.49 g/mol, XLogP of 3.03, 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-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80595105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).