(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol

C21H36O2S3Si — CID 10049145

IUPAC(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
SMILESC[Si](C)(C)CCOCO[C@@H](CCS)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O2S3Si/c1-27(2,3)16-13-22-18-23-19(11-14-24)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,24H,7-8,11-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyZEFUZSJJJGSFLG-FPOVZHCZSA-N
MW444.80 g/mol
LogP6.80
Rot. Bonds12

About (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol

(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol (PubChem CID 10049145) has the molecular formula C21H36O2S3Si and a molecular weight of 444.80 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
PubChem CID10049145
Molecular FormulaC21H36O2S3Si
Molecular Weight444.80 g/mol
Exact Mass444.16
IUPAC Name(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
SMILESC[Si](C)(C)CCOCO[C@@H](CCS)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O2S3Si/c1-27(2,3)16-13-22-18-23-19(11-14-24)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,24H,7-8,11-18H2,1-3H3/t19-,21-/m0/s1
InChIKeyZEFUZSJJJGSFLG-FPOVZHCZSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 56.80
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
1,1-Bis(phenylsulfanyl)undecan-3-yloxy-dimethyl-propylsilane
CID 134877975
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
CID 10001754
(2S,4S,6S)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10019056
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
CID 10024692
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
[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane
CID 10346413
(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butan-1-ol
CID 10365308

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The IUPAC name of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol (CID 10049145) is (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol.
What is the SMILES notation for (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The canonical SMILES for (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol is C[Si](C)(C)CCOCO[C@@H](CCS)C[C@@]1(Sc2ccccc2)CCCCS1.
What is the InChIKey of (3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The InChIKey is ZEFUZSJJJGSFLG-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H36O2S3Si/c1-27(2,3)16-13-22-18-23-19(11-14-24)17-21(12-7-8-15-25-21)26-20-9-5-4-6-10-20/h4-6,9-10,19,24H,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)butane-1-thiol?
(3S)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol has a molecular weight of 444.80 g/mol, XLogP of 6.80, 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)butane-1-thiol is sourced from PubChem (CID 10049145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).