1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol

C12H27NO2SSi — CID 150873792

IUPAC1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol
SMILESCCC(S)CC[Si]1(CC)OCCC(C)CNO1
InChIInChI=1S/C12H27NO2SSi/c1-4-12(16)7-9-17(5-2)14-8-6-11(3)10-13-15-17/h11-13,16H,4-10H2,1-3H3
InChIKeyKUOVTDCEEKSLQL-UHFFFAOYSA-N
MW277.51 g/mol
LogP3.12
Rot. Bonds5

About 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol

1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol (PubChem CID 150873792) has the molecular formula C12H27NO2SSi and a molecular weight of 277.51 g/mol. Its IUPAC name is 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol.

Molecular Properties

Compound Name1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol
PubChem CID150873792
Molecular FormulaC12H27NO2SSi
Molecular Weight277.51 g/mol
Exact Mass277.15
IUPAC Name1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol
SMILESCCC(S)CC[Si]1(CC)OCCC(C)CNO1
InChIInChI=1S/C12H27NO2SSi/c1-4-12(16)7-9-17(5-2)14-8-6-11(3)10-13-15-17/h11-13,16H,4-10H2,1-3H3
InChIKeyKUOVTDCEEKSLQL-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromopropyl)-2-ethoxy-6-methyl-1,3,4,2-dioxazasilocane
CID 150976550
3-(2-ethoxy-6-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151540824
1-(2,2-dimethyloxolan-3-yl)-N-methylpropan-1-amine
CID 130696845
dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
CID 101361863
5-methyl-2-(3-methylpentyl)piperidine
CID 112556928
1-(5-methyloxolan-2-yl)butan-1-ol
CID 82837669
6-ethyl-3-methyl-1-[1-(oxolan-2-yl)ethyl]-1,5-diazocane
CID 54973353
1-(2,2-dimethyloxan-4-yl)-6-ethyl-3-methyl-1,5-diazocane
CID 83039835
1-ethyl-2,6-dimethylcyclohexan-1-ol
CID 86221800
5-methyl-2-(2-methylpentyl)piperidine
CID 106778659
1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
CID 121482028
2-cyclopropyl-2-ethyl-6-methylmorpholine
CID 65122619

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol?
The IUPAC name of 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol (CID 150873792) is 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol.
What is the SMILES notation for 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol?
The canonical SMILES for 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol is CCC(S)CC[Si]1(CC)OCCC(C)CNO1.
What is the InChIKey of 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol?
The InChIKey is KUOVTDCEEKSLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2SSi/c1-4-12(16)7-9-17(5-2)14-8-6-11(3)10-13-15-17/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol?
1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol has a molecular weight of 277.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol is sourced from PubChem (CID 150873792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).