(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol

C5H11N3O2S — CID 58158430

IUPAC(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol
SMILESCSC[C@@H](O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C5H11N3O2S/c1-11-3-5(10)4(2-9)7-8-6/h4-5,9-10H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyKVVSYNAAFHKWRU-CRCLSJGQSA-N
MW177.23 g/mol
LogP0.38
Rot. Bonds5

About (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol

(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol (PubChem CID 58158430) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol
PubChem CID58158430
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol
SMILESCSC[C@@H](O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C5H11N3O2S/c1-11-3-5(10)4(2-9)7-8-6/h4-5,9-10H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyKVVSYNAAFHKWRU-CRCLSJGQSA-N
XLogP0.38
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol?
The IUPAC name of (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol (CID 58158430) is (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol?
The canonical SMILES for (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol is CSC[C@@H](O)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol?
The InChIKey is KVVSYNAAFHKWRU-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-11-3-5(10)4(2-9)7-8-6/h4-5,9-10H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol?
(2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol has a molecular weight of 177.23 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-4-methylsulfanylbutane-1,3-diol is sourced from PubChem (CID 58158430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).