(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane

C15H32O4SSi — CID 161056057

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane
SMILESCCC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.S
InChIInChI=1S/C15H30O4Si.H2S/c1-9-11(16)15(5,6)12(10-13(17)18)19-20(7,8)14(2,3)4;/h12H,9-10H2,1-8H3,(H,17,18);1H2/t12-;/m0./s1
InChIKeyUCTNBSXRAKLNKE-YDALLXLXSA-N
MW336.57 g/mol
LogP3.97
Rot. Bonds7

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane (PubChem CID 161056057) has the molecular formula C15H32O4SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane
PubChem CID161056057
Molecular FormulaC15H32O4SSi
Molecular Weight336.57 g/mol
Exact Mass336.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane
SMILESCCC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.S
InChIInChI=1S/C15H30O4Si.H2S/c1-9-11(16)15(5,6)12(10-13(17)18)19-20(7,8)14(2,3)4;/h12H,9-10H2,1-8H3,(H,17,18);1H2/t12-;/m0./s1
InChIKeyUCTNBSXRAKLNKE-YDALLXLXSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane (CID 161056057) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane is CCC(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.S.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane?
The InChIKey is UCTNBSXRAKLNKE-YDALLXLXSA-N. The full InChI is InChI=1S/C15H30O4Si.H2S/c1-9-11(16)15(5,6)12(10-13(17)18)19-20(7,8)14(2,3)4;/h12H,9-10H2,1-8H3,(H,17,18);1H2/t12-;/m0./s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane has a molecular weight of 336.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoic acid;sulfane is sourced from PubChem (CID 161056057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).