1-amino-4-benzylsulfanyl-2-methylbutan-2-ol

C12H19NOS — CID 64814024

IUPAC1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
SMILESCC(O)(CN)CCSCc1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(14,10-13)7-8-15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyNMWBGIJGGQSNJZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.02
Rot. Bonds6

About 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol

1-amino-4-benzylsulfanyl-2-methylbutan-2-ol (PubChem CID 64814024) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
PubChem CID64814024
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
SMILESCC(O)(CN)CCSCc1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(14,10-13)7-8-15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyNMWBGIJGGQSNJZ-UHFFFAOYSA-N
XLogP2.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.02
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

3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
CID 13459532
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
2-fluoroethylsulfanylmethylbenzene
CID 15639805
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
4-amino-3-benzylsulfanyl-3-methylbutan-1-ol
CID 57475977
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
(2R)-1-amino-2-methyl-4-methylsulfanylbutan-2-ol
CID 96559411
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one
CID 139978067
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol?
The IUPAC name of 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol (CID 64814024) is 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol is CC(O)(CN)CCSCc1ccccc1.
What is the InChIKey of 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol?
The InChIKey is NMWBGIJGGQSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(14,10-13)7-8-15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3.
What are the key properties of 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol?
1-amino-4-benzylsulfanyl-2-methylbutan-2-ol has a molecular weight of 225.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-benzylsulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 64814024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).