4-amino-3-benzylsulfanyl-3-methylbutan-1-ol

C12H19NOS — CID 57475977

IUPAC4-amino-3-benzylsulfanyl-3-methylbutan-1-ol
SMILESCC(CN)(CCO)SCc1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(10-13,7-8-14)15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyNNXZHSDGAVBCEU-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.02
Rot. Bonds6

About 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol

4-amino-3-benzylsulfanyl-3-methylbutan-1-ol (PubChem CID 57475977) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-3-methylbutan-1-ol
PubChem CID57475977
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-amino-3-benzylsulfanyl-3-methylbutan-1-ol
SMILESCC(CN)(CCO)SCc1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(10-13,7-8-14)15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyNNXZHSDGAVBCEU-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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol?
The IUPAC name of 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol (CID 57475977) is 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol?
The canonical SMILES for 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol is CC(CN)(CCO)SCc1ccccc1.
What is the InChIKey of 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol?
The InChIKey is NNXZHSDGAVBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(10-13,7-8-14)15-9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3.
What are the key properties of 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol?
4-amino-3-benzylsulfanyl-3-methylbutan-1-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 4-amino-3-benzylsulfanyl-3-methylbutan-1-ol is sourced from PubChem (CID 57475977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).