chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane

C13H29ClO2S — CID 139548862

IUPACchloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane
SMILESCOC(C)(C)COC(C)(C)CCCS(C)(C)Cl
InChIInChI=1S/C13H29ClO2S/c1-12(2,9-8-10-17(6,7)14)16-11-13(3,4)15-5/h8-11H2,1-7H3
InChIKeyBLCCSBXLHYNUSY-UHFFFAOYSA-N
MW284.89 g/mol
LogP4.20
Rot. Bonds8

About chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane

chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane (PubChem CID 139548862) has the molecular formula C13H29ClO2S and a molecular weight of 284.89 g/mol. Its IUPAC name is chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namechloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane
PubChem CID139548862
Molecular FormulaC13H29ClO2S
Molecular Weight284.89 g/mol
Exact Mass284.16
IUPAC Namechloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane
SMILESCOC(C)(C)COC(C)(C)CCCS(C)(C)Cl
InChIInChI=1S/C13H29ClO2S/c1-12(2,9-8-10-17(6,7)14)16-11-13(3,4)15-5/h8-11H2,1-7H3
InChIKeyBLCCSBXLHYNUSY-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane?
The IUPAC name of chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane (CID 139548862) is chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane.
What is the SMILES notation for chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane?
The canonical SMILES for chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane is COC(C)(C)COC(C)(C)CCCS(C)(C)Cl.
What is the InChIKey of chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane?
The InChIKey is BLCCSBXLHYNUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29ClO2S/c1-12(2,9-8-10-17(6,7)14)16-11-13(3,4)15-5/h8-11H2,1-7H3.
What are the key properties of chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane?
chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane has a molecular weight of 284.89 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[4-(2-methoxy-2-methylpropoxy)-4-methylpentyl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 139548862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).