2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride

C11H18ClNS — CID 14613827

IUPAC2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)(CN)SCc1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-11(2,9-12)13-8-10-6-4-3-5-7-10;/h3-7H,8-9,12H2,1-2H3;1H
InChIKeyXCWVANNYZYEYHF-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.08
Rot. Bonds4

About 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride

2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride (PubChem CID 14613827) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride
PubChem CID14613827
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)(CN)SCc1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-11(2,9-12)13-8-10-6-4-3-5-7-10;/h3-7H,8-9,12H2,1-2H3;1H
InChIKeyXCWVANNYZYEYHF-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylsulfanyl)ethan-1-amine
CID 31198
2-Methyl-2-(benzylthio)propylamine
CID 423583
2-(Benzhydrylthio)ethanamine
CID 279413
N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817
2-Amino-3-benzylsulfanylpropane-1-thiol
CID 10198850
2-(Diphenylmethanesulfinyl)ethan-1-amine
CID 13267785
beta-(Benzylthio)ethylamine hydrochloride
CID 31197
{2-[(4-Methylphenyl)methylthio]ethyl}(methylsulfonyl)amine
CID 2899521
2-((2-Phenylethyl)thio)ethanamine
CID 305435
2-[(Diphenylmethyl)sulfanyl]ethan-1-amine--hydrogen chloride (1/1)
CID 13267783
((Ethylthio)methyl)benzene
CID 80431
Phenethylamine, beta-(propylthio)-, hydrochloride
CID 3063178

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride (CID 14613827) is 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride is CC(C)(CN)SCc1ccccc1.Cl.
What is the InChIKey of 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride?
The InChIKey is XCWVANNYZYEYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS.ClH/c1-11(2,9-12)13-8-10-6-4-3-5-7-10;/h3-7H,8-9,12H2,1-2H3;1H.
What are the key properties of 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride?
2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride has a molecular weight of 231.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 14613827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).