[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid

C14H30O5S2Si — CID 172731654

IUPAC[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H](CS(=O)O)[C@H]1CS(=O)O
InChIInChI=1S/C14H30O5S2Si/c1-14(2,3)22(4,5)19-13-8-6-7-11(9-20(15)16)12(13)10-21(17)18/h11-13H,6-10H2,1-5H3,(H,15,16)(H,17,18)/t11-,12-,13+/m1/s1
InChIKeyHWKVFJHTZBERRA-UPJWGTAASA-N
MW370.61 g/mol
LogP3.24
Rot. Bonds6

About [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid

[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid (PubChem CID 172731654) has the molecular formula C14H30O5S2Si and a molecular weight of 370.61 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid
PubChem CID172731654
Molecular FormulaC14H30O5S2Si
Molecular Weight370.61 g/mol
Exact Mass370.13
IUPAC Name[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H](CS(=O)O)[C@H]1CS(=O)O
InChIInChI=1S/C14H30O5S2Si/c1-14(2,3)22(4,5)19-13-8-6-7-11(9-20(15)16)12(13)10-21(17)18/h11-13H,6-10H2,1-5H3,(H,15,16)(H,17,18)/t11-,12-,13+/m1/s1
InChIKeyHWKVFJHTZBERRA-UPJWGTAASA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904845
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
3-[2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propan-1-ol
CID 70178632
[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]methanol
CID 67782499
1-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]ethanone
CID 10422566
tert-butyl-dimethyl-[(1S,2S)-2-(1-trimethylsilylethenyl)cyclopentyl]oxysilane
CID 102254534
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-ol
CID 129404592
2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexan-1-amine
CID 67291290
2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]ethanol
CID 90042024
tert-butyl-dimethyl-[(2R,3S)-2-methyloxan-3-yl]oxysilane
CID 135079146
tert-butyl-[(2R,3S)-2-(2,2-dibromoethenyl)oxan-3-yl]oxy-dimethylsilane
CID 10573047

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid?
The IUPAC name of [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid (CID 172731654) is [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid.
What is the SMILES notation for [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid?
The canonical SMILES for [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H](CS(=O)O)[C@H]1CS(=O)O.
What is the InChIKey of [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid?
The InChIKey is HWKVFJHTZBERRA-UPJWGTAASA-N. The full InChI is InChI=1S/C14H30O5S2Si/c1-14(2,3)22(4,5)19-13-8-6-7-11(9-20(15)16)12(13)10-21(17)18/h11-13H,6-10H2,1-5H3,(H,15,16)(H,17,18)/t11-,12-,13+/m1/s1.
What are the key properties of [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid?
[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid has a molecular weight of 370.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(sulfinomethyl)cyclohexyl]methanesulfinic acid is sourced from PubChem (CID 172731654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).