1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine

C13H21NO2S2 — CID 66099255

IUPAC1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
SMILESCc1ccccc1SCC(N)CCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12H,5,7,9-10,14H2,1-2H3
InChIKeyHCNAGDIVAYWXTF-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.24
Rot. Bonds7

About 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine

1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine (PubChem CID 66099255) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
PubChem CID66099255
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
SMILESCc1ccccc1SCC(N)CCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12H,5,7,9-10,14H2,1-2H3
InChIKeyHCNAGDIVAYWXTF-UHFFFAOYSA-N
XLogP2.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol
CID 66097557
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
CID 66143092
1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
CID 66146207
6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
6-methylsulfonyl-1-phenoxyhexan-3-amine
CID 63192307
1-(3-methyl-2-pyridinyl)-4-methylsulfonylbutan-1-amine
CID 63192413
1-butan-2-ylsulfanyl-5-methylsulfonylpentan-2-amine
CID 65136361
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-cyclopentyl-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66097359
1-(2-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098425
5-(2-methylphenyl)sulfanylpentan-2-amine
CID 64649281
1-(2-methylphenyl)sulfanyl-3-pyridin-2-ylpropan-2-amine
CID 66099254

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine (CID 66099255) is 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine is Cc1ccccc1SCC(N)CCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The InChIKey is HCNAGDIVAYWXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12H,5,7,9-10,14H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine is sourced from PubChem (CID 66099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).