(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol

C12H21NOSSi — CID 102290292

IUPAC(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol
SMILESC#C[C@](O)(C#C[Si](C)(C)C)[C@H](N)CCSC
InChIInChI=1S/C12H21NOSSi/c1-6-12(14,8-10-16(3,4)5)11(13)7-9-15-2/h1,11,14H,7,9,13H2,2-5H3/t11-,12+/m1/s1
InChIKeySVFCIGFMIBQRBK-NEPJUHHUSA-N
MW255.46 g/mol
LogP1.31
Rot. Bonds4

About (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol

(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol (PubChem CID 102290292) has the molecular formula C12H21NOSSi and a molecular weight of 255.46 g/mol. Its IUPAC name is (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol
PubChem CID102290292
Molecular FormulaC12H21NOSSi
Molecular Weight255.46 g/mol
Exact Mass255.11
IUPAC Name(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol
SMILESC#C[C@](O)(C#C[Si](C)(C)C)[C@H](N)CCSC
InChIInChI=1S/C12H21NOSSi/c1-6-12(14,8-10-16(3,4)5)11(13)7-9-15-2/h1,11,14H,7,9,13H2,2-5H3/t11-,12+/m1/s1
InChIKeySVFCIGFMIBQRBK-NEPJUHHUSA-N
XLogP1.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.46
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol?
The IUPAC name of (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol (CID 102290292) is (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol?
The canonical SMILES for (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol is C#C[C@](O)(C#C[Si](C)(C)C)[C@H](N)CCSC.
What is the InChIKey of (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol?
The InChIKey is SVFCIGFMIBQRBK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H21NOSSi/c1-6-12(14,8-10-16(3,4)5)11(13)7-9-15-2/h1,11,14H,7,9,13H2,2-5H3/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol?
(3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol has a molecular weight of 255.46 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-3-ethynyl-6-methylsulfanyl-1-trimethylsilylhex-1-yn-3-ol is sourced from PubChem (CID 102290292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).