1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol

C13H21NOS — CID 115630878

IUPAC1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCNCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3
InChIKeyBPGOKOYSZXYOAY-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.28
Rot. Bonds7

About 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol

1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol (PubChem CID 115630878) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
PubChem CID115630878
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCNCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3
InChIKeyBPGOKOYSZXYOAY-UHFFFAOYSA-N
XLogP2.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(benzylamino)-2-methylbutan-2-ol
CID 21242176
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
CID 130748244
2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
CID 115630880
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596
4-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylbutan-2-ol
CID 107230759
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 19048210
N-benzyl-2-(2-methylphenyl)sulfanylethanamine
CID 55091993
N-benzylethanamine;tris(yttrium)
CID 158198357
N-benzylpropan-1-amine;ethane;propane
CID 145164103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol (CID 115630878) is 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol is CC(C)(O)CSCCNCc1ccccc1.
What is the InChIKey of 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The InChIKey is BPGOKOYSZXYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,15)11-16-9-8-14-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3.
What are the key properties of 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol?
1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol is sourced from PubChem (CID 115630878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).