(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane

C12H26OS — CID 118120015

IUPAC(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane
SMILESCCS[C@](C)(CC)CC(C)(CC)OC
InChIInChI=1S/C12H26OS/c1-7-11(4,13-6)10-12(5,8-2)14-9-3/h7-10H2,1-6H3/t11?,12-/m1/s1
InChIKeyUICOBOYTXCAIMC-PIJUOVFKSA-N
MW218.41 g/mol
LogP4.11
Rot. Bonds7

About (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane

(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane (PubChem CID 118120015) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane.

Molecular Properties

Compound Name(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane
PubChem CID118120015
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane
SMILESCCS[C@](C)(CC)CC(C)(CC)OC
InChIInChI=1S/C12H26OS/c1-7-11(4,13-6)10-12(5,8-2)14-9-3/h7-10H2,1-6H3/t11?,12-/m1/s1
InChIKeyUICOBOYTXCAIMC-PIJUOVFKSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane?
The IUPAC name of (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane (CID 118120015) is (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane.
What is the SMILES notation for (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane?
The canonical SMILES for (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane is CCS[C@](C)(CC)CC(C)(CC)OC.
What is the InChIKey of (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane?
The InChIKey is UICOBOYTXCAIMC-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H26OS/c1-7-11(4,13-6)10-12(5,8-2)14-9-3/h7-10H2,1-6H3/t11?,12-/m1/s1.
What are the key properties of (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane?
(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane has a molecular weight of 218.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane is sourced from PubChem (CID 118120015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).