(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium

C13H20NS+ — CID 7048294

IUPAC(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium
SMILESCSc1ccccc1[C@@H]1CCCCC[NH2+]1
InChIInChI=1S/C13H19NS/c1-15-13-9-5-4-7-11(13)12-8-3-2-6-10-14-12/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3/p+1/t12-/m0/s1
InChIKeyNETSUPARTVOWIS-LBPRGKRZSA-O
MW222.38 g/mol
LogP2.59
Rot. Bonds2

About (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium

(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium (PubChem CID 7048294) has the molecular formula C13H20NS+ and a molecular weight of 222.38 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium
PubChem CID7048294
Molecular FormulaC13H20NS+
Molecular Weight222.38 g/mol
Exact Mass222.13
IUPAC Name(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium
SMILESCSc1ccccc1[C@@H]1CCCCC[NH2+]1
InChIInChI=1S/C13H19NS/c1-15-13-9-5-4-7-11(13)12-8-3-2-6-10-14-12/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3/p+1/t12-/m0/s1
InChIKeyNETSUPARTVOWIS-LBPRGKRZSA-O
XLogP2.59
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2164U90
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N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
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2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Propargylamino-1-(4-methylthiophenyl)propane
CID 44613068
2-N-Ethylamino-1-(4-ethylthiophenyl)propane
CID 44613452
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
2-N-Ethylamino-1-(4-methylthiophenyl)butane
CID 44613576
2-N-(n-Propyl)amino-1-(4-methylthiophenyl)butane
CID 44613577
2-N-Cyclopropylamino-1-(4-methylthiophenyl)butane
CID 44613579
2-N-Propargylamino-1-(4-methylthiophenyl)butane
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium?
The IUPAC name of (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium (CID 7048294) is (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium.
What is the SMILES notation for (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium?
The canonical SMILES for (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium is CSc1ccccc1[C@@H]1CCCCC[NH2+]1.
What is the InChIKey of (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium?
The InChIKey is NETSUPARTVOWIS-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H19NS/c1-15-13-9-5-4-7-11(13)12-8-3-2-6-10-14-12/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium?
(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium has a molecular weight of 222.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfanylphenyl)azepan-1-ium is sourced from PubChem (CID 7048294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).