(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol

C7H17NO2S — CID 163198901

IUPAC(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol
SMILESCCOC(O)[C@@H](N)CCSC
InChIInChI=1S/C7H17NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6-7,9H,3-5,8H2,1-2H3/t6-,7?/m0/s1
InChIKeyZKOSYWMQQLAECD-PKPIPKONSA-N
MW179.28 g/mol
LogP0.42
Rot. Bonds6

About (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol

(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol (PubChem CID 163198901) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol
PubChem CID163198901
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC Name(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol
SMILESCCOC(O)[C@@H](N)CCSC
InChIInChI=1S/C7H17NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6-7,9H,3-5,8H2,1-2H3/t6-,7?/m0/s1
InChIKeyZKOSYWMQQLAECD-PKPIPKONSA-N
XLogP0.42
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol (CID 163198901) is (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol is CCOC(O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol?
The InChIKey is ZKOSYWMQQLAECD-PKPIPKONSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6-7,9H,3-5,8H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol?
(2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol has a molecular weight of 179.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-ethoxy-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 163198901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).