(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol

C19H32O2SSi — CID 170566789

IUPAC(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol
SMILESC=C[C@@H](CSc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2SSi/c1-7-16(15-22-17-11-9-8-10-12-17)18(20)13-14-21-23(5,6)19(2,3)4/h7-12,16,18,20H,1,13-15H2,2-6H3/t16-,18-/m0/s1
InChIKeyXDESTOFGLYNGES-WMZOPIPTSA-N
MW352.62 g/mol
LogP5.35
Rot. Bonds9

About (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol

(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol (PubChem CID 170566789) has the molecular formula C19H32O2SSi and a molecular weight of 352.62 g/mol. Its IUPAC name is (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol
PubChem CID170566789
Molecular FormulaC19H32O2SSi
Molecular Weight352.62 g/mol
Exact Mass352.19
IUPAC Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol
SMILESC=C[C@@H](CSc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2SSi/c1-7-16(15-22-17-11-9-8-10-12-17)18(20)13-14-21-23(5,6)19(2,3)4/h7-12,16,18,20H,1,13-15H2,2-6H3/t16-,18-/m0/s1
InChIKeyXDESTOFGLYNGES-WMZOPIPTSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-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 (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol?
The IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol (CID 170566789) is (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol.
What is the SMILES notation for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol?
The canonical SMILES for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol is C=C[C@@H](CSc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol?
The InChIKey is XDESTOFGLYNGES-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H32O2SSi/c1-7-16(15-22-17-11-9-8-10-12-17)18(20)13-14-21-23(5,6)19(2,3)4/h7-12,16,18,20H,1,13-15H2,2-6H3/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol?
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol has a molecular weight of 352.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol is sourced from PubChem (CID 170566789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).