1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione

C29H60O5SSi3 — CID 139831255

IUPAC1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione
SMILESC=CCO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O5SSi3/c1-18-19-30-26-25(34-38(16,17)29(9,10)11)24(33-37(14,15)28(6,7)8)23(22(31-26)20-21(2)35)32-36(12,13)27(3,4)5/h18,22-26H,1,19-20H2,2-17H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyKKYDXGJHQXLXMW-RTJMFUJLSA-N
MW605.12 g/mol
LogP8.86
Rot. Bonds11

About 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione

1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione (PubChem CID 139831255) has the molecular formula C29H60O5SSi3 and a molecular weight of 605.12 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione
PubChem CID139831255
Molecular FormulaC29H60O5SSi3
Molecular Weight605.12 g/mol
Exact Mass604.35
IUPAC Name1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione
SMILESC=CCO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O5SSi3/c1-18-19-30-26-25(34-38(16,17)29(9,10)11)24(33-37(14,15)28(6,7)8)23(22(31-26)20-21(2)35)32-36(12,13)27(3,4)5/h18,22-26H,1,19-20H2,2-17H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyKKYDXGJHQXLXMW-RTJMFUJLSA-N
XLogP8.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.12
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione?
The IUPAC name of 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione (CID 139831255) is 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione?
The canonical SMILES for 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione is C=CCO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione?
The InChIKey is KKYDXGJHQXLXMW-RTJMFUJLSA-N. The full InChI is InChI=1S/C29H60O5SSi3/c1-18-19-30-26-25(34-38(16,17)29(9,10)11)24(33-37(14,15)28(6,7)8)23(22(31-26)20-21(2)35)32-36(12,13)27(3,4)5/h18,22-26H,1,19-20H2,2-17H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione?
1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione has a molecular weight of 605.12 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]propane-2-thione is sourced from PubChem (CID 139831255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).