N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine

C14H21NO2S2 — CID 79957215

IUPACN-(2-ethylsulfonylphenyl)-2-methylthian-3-amine
SMILESCCS(=O)(=O)c1ccccc1NC1CCCSC1C
InChIInChI=1S/C14H21NO2S2/c1-3-19(16,17)14-9-5-4-7-13(14)15-12-8-6-10-18-11(12)2/h4-5,7,9,11-12,15H,3,6,8,10H2,1-2H3
InChIKeyPPFIBGPWWOXZFH-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.18
Rot. Bonds4

About N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine

N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine (PubChem CID 79957215) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylphenyl)-2-methylthian-3-amine
PubChem CID79957215
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC NameN-(2-ethylsulfonylphenyl)-2-methylthian-3-amine
SMILESCCS(=O)(=O)c1ccccc1NC1CCCSC1C
InChIInChI=1S/C14H21NO2S2/c1-3-19(16,17)14-9-5-4-7-13(14)15-12-8-6-10-18-11(12)2/h4-5,7,9,11-12,15H,3,6,8,10H2,1-2H3
InChIKeyPPFIBGPWWOXZFH-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine?
The IUPAC name of N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine (CID 79957215) is N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine is CCS(=O)(=O)c1ccccc1NC1CCCSC1C.
What is the InChIKey of N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine?
The InChIKey is PPFIBGPWWOXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-3-19(16,17)14-9-5-4-7-13(14)15-12-8-6-10-18-11(12)2/h4-5,7,9,11-12,15H,3,6,8,10H2,1-2H3.
What are the key properties of N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine?
N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine has a molecular weight of 299.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylphenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79957215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).