(2S)-4-amino-2-benzylsulfanylbutan-1-ol

C11H17NOS — CID 54214080

IUPAC(2S)-4-amino-2-benzylsulfanylbutan-1-ol
SMILESNCCC(CO)SCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-7-6-11(8-13)14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyPXXLGSPSPPDJRW-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.63
Rot. Bonds6

About (2S)-4-amino-2-benzylsulfanylbutan-1-ol

(2S)-4-amino-2-benzylsulfanylbutan-1-ol (PubChem CID 54214080) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is (2S)-4-amino-2-benzylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-4-amino-2-benzylsulfanylbutan-1-ol
PubChem CID54214080
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name(2S)-4-amino-2-benzylsulfanylbutan-1-ol
SMILESNCCC(CO)SCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-7-6-11(8-13)14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyPXXLGSPSPPDJRW-UHFFFAOYSA-N
XLogP1.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-benzylsulfanylbutan-1-ol?
The IUPAC name of (2S)-4-amino-2-benzylsulfanylbutan-1-ol (CID 54214080) is (2S)-4-amino-2-benzylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-4-amino-2-benzylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-4-amino-2-benzylsulfanylbutan-1-ol is NCCC(CO)SCc1ccccc1.
What is the InChIKey of (2S)-4-amino-2-benzylsulfanylbutan-1-ol?
The InChIKey is PXXLGSPSPPDJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c12-7-6-11(8-13)14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2.
What are the key properties of (2S)-4-amino-2-benzylsulfanylbutan-1-ol?
(2S)-4-amino-2-benzylsulfanylbutan-1-ol has a molecular weight of 211.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-benzylsulfanylbutan-1-ol is sourced from PubChem (CID 54214080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).