(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione

C18H28O2S2Si — CID 134882381

IUPAC(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@H]1COC(=S)S1
InChIInChI=1S/C18H28O2S2Si/c1-18(2,3)23(4,5)20-15(16-13-19-17(21)22-16)12-11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyFDUPDUARQUILOO-HZPDHXFCSA-N
MW368.64 g/mol
LogP5.43
Rot. Bonds6

About (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione

(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione (PubChem CID 134882381) has the molecular formula C18H28O2S2Si and a molecular weight of 368.64 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
PubChem CID134882381
Molecular FormulaC18H28O2S2Si
Molecular Weight368.64 g/mol
Exact Mass368.13
IUPAC Name(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@H]1COC(=S)S1
InChIInChI=1S/C18H28O2S2Si/c1-18(2,3)23(4,5)20-15(16-13-19-17(21)22-16)12-11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyFDUPDUARQUILOO-HZPDHXFCSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
CID 11749335
(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 10992953
Tert-butyl-dimethyl-(2-methylsulfanyl-2-phenylethoxy)silane
CID 12061431
(1-Ethylsulfanyl-3-phenylpropoxy)-trimethylsilane
CID 101599422
O-heptyl 3-phenylpropylsulfanylmethanethioate
CID 102149029
O-(3-phenylpropyl) heptylsulfanylmethanethioate
CID 102149044
Methyl 3-(t-butyldimethyl-siloxy)-2,4-dimethyl-5-phenylthiopentanoate
CID 129741714
1,3-Diethoxy-1,5-di(ethylmercapto)-5-phenylpentane
CID 129808847
[(2S,3S)-5-benzylsulfanyl-2-[tert-butyl(dimethyl)silyl]oxythiolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 134878851
(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
CID 134896592
tert-butyl-dimethyl-[(1R)-3-phenyl-1-[(2S)-thiiran-2-yl]propoxy]silane
CID 134928109
tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
CID 154722509

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The IUPAC name of (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione (CID 134882381) is (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The canonical SMILES for (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione is CC(C)(C)[Si](C)(C)O[C@H](CCc1ccccc1)[C@H]1COC(=S)S1.
What is the InChIKey of (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The InChIKey is FDUPDUARQUILOO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28O2S2Si/c1-18(2,3)23(4,5)20-15(16-13-19-17(21)22-16)12-11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione has a molecular weight of 368.64 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 134882381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).