2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol

C7H17NO3S2 — CID 64805462

IUPAC2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
SMILESCS(=O)(=O)CCSCCC(N)CO
InChIInChI=1S/C7H17NO3S2/c1-13(10,11)5-4-12-3-2-7(8)6-9/h7,9H,2-6,8H2,1H3
InChIKeyVGNIMHOKISGHNM-UHFFFAOYSA-N
MW227.35 g/mol
LogP-0.53
Rot. Bonds7

About 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol

2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol (PubChem CID 64805462) has the molecular formula C7H17NO3S2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
PubChem CID64805462
Molecular FormulaC7H17NO3S2
Molecular Weight227.35 g/mol
Exact Mass227.06
IUPAC Name2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
SMILESCS(=O)(=O)CCSCCC(N)CO
InChIInChI=1S/C7H17NO3S2/c1-13(10,11)5-4-12-3-2-7(8)6-9/h7,9H,2-6,8H2,1H3
InChIKeyVGNIMHOKISGHNM-UHFFFAOYSA-N
XLogP-0.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The IUPAC name of 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol (CID 64805462) is 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol is CS(=O)(=O)CCSCCC(N)CO.
What is the InChIKey of 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The InChIKey is VGNIMHOKISGHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S2/c1-13(10,11)5-4-12-3-2-7(8)6-9/h7,9H,2-6,8H2,1H3.
What are the key properties of 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol has a molecular weight of 227.35 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol is sourced from PubChem (CID 64805462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).