(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol

C21H36O3S2Si — CID 10365308

IUPAC(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol
SMILESC[Si](C)(C)CCOCO[C@@H](CCO)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O3S2Si/c1-27(2,3)16-14-23-18-24-19(11-13-22)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,22H,7-8,11-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyAEXYZALEBNCCQG-FPOVZHCZSA-N
MW428.74 g/mol
LogP5.86
Rot. Bonds12

About (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol

(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol (PubChem CID 10365308) has the molecular formula C21H36O3S2Si and a molecular weight of 428.74 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol
PubChem CID10365308
Molecular FormulaC21H36O3S2Si
Molecular Weight428.74 g/mol
Exact Mass428.19
IUPAC Name(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol
SMILESC[Si](C)(C)CCOCO[C@@H](CCO)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O3S2Si/c1-27(2,3)16-14-23-18-24-19(11-13-22)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,22H,7-8,11-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyAEXYZALEBNCCQG-FPOVZHCZSA-N
XLogP5.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-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

Related Compounds

(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol
CID 57224265
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
CID 57275408
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
CID 10001754
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
CID 10024692
(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
CID 10049145
tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane
CID 10076032
tert-butyl-[(4R)-4-(methoxymethoxy)-13-phenylsulfanyltridecoxy]-dimethylsilane
CID 10254694
(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane
CID 10266477
(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol
CID 10266728
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol
CID 10344674
(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol
CID 10357355

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol?
The IUPAC name of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol (CID 10365308) is (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol.
What is the SMILES notation for (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol?
The canonical SMILES for (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol is C[Si](C)(C)CCOCO[C@@H](CCO)C[C@@]1(Sc2ccccc2)CCCCS1.
What is the InChIKey of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol?
The InChIKey is AEXYZALEBNCCQG-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H36O3S2Si/c1-27(2,3)16-14-23-18-24-19(11-13-22)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,22H,7-8,11-18H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol?
(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol has a molecular weight of 428.74 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol is sourced from PubChem (CID 10365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).