dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane

C13H28OS — CID 138626301

IUPACdimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane
SMILESCC1CC(CCS(C)(C)C(C)C)CCO1
InChIInChI=1S/C13H28OS/c1-11(2)15(4,5)9-7-13-6-8-14-12(3)10-13/h11-13H,6-10H2,1-5H3
InChIKeyJJHWMGRWWQZFOB-UHFFFAOYSA-N
MW232.43 g/mol
LogP3.66
Rot. Bonds4

About dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane

dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane (PubChem CID 138626301) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane
PubChem CID138626301
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Namedimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane
SMILESCC1CC(CCS(C)(C)C(C)C)CCO1
InChIInChI=1S/C13H28OS/c1-11(2)15(4,5)9-7-13-6-8-14-12(3)10-13/h11-13H,6-10H2,1-5H3
InChIKeyJJHWMGRWWQZFOB-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane?
The IUPAC name of dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane (CID 138626301) is dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane.
What is the SMILES notation for dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane?
The canonical SMILES for dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane is CC1CC(CCS(C)(C)C(C)C)CCO1.
What is the InChIKey of dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane?
The InChIKey is JJHWMGRWWQZFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS/c1-11(2)15(4,5)9-7-13-6-8-14-12(3)10-13/h11-13H,6-10H2,1-5H3.
What are the key properties of dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane?
dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane has a molecular weight of 232.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane is sourced from PubChem (CID 138626301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).