5,6-diethyl-3,4-dimethyloxane-2-thiol

C11H22OS — CID 145215107

IUPAC5,6-diethyl-3,4-dimethyloxane-2-thiol
SMILESCCC1OC(S)C(C)C(C)C1CC
InChIInChI=1S/C11H22OS/c1-5-9-7(3)8(4)11(13)12-10(9)6-2/h7-11,13H,5-6H2,1-4H3
InChIKeyKXXRJAGBSKLYMN-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.35
Rot. Bonds2

About 5,6-diethyl-3,4-dimethyloxane-2-thiol

5,6-diethyl-3,4-dimethyloxane-2-thiol (PubChem CID 145215107) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 5,6-diethyl-3,4-dimethyloxane-2-thiol.

Molecular Properties

Compound Name5,6-diethyl-3,4-dimethyloxane-2-thiol
PubChem CID145215107
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name5,6-diethyl-3,4-dimethyloxane-2-thiol
SMILESCCC1OC(S)C(C)C(C)C1CC
InChIInChI=1S/C11H22OS/c1-5-9-7(3)8(4)11(13)12-10(9)6-2/h7-11,13H,5-6H2,1-4H3
InChIKeyKXXRJAGBSKLYMN-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3,4-dimethyloxane-2-thiol?
The IUPAC name of 5,6-diethyl-3,4-dimethyloxane-2-thiol (CID 145215107) is 5,6-diethyl-3,4-dimethyloxane-2-thiol.
What is the SMILES notation for 5,6-diethyl-3,4-dimethyloxane-2-thiol?
The canonical SMILES for 5,6-diethyl-3,4-dimethyloxane-2-thiol is CCC1OC(S)C(C)C(C)C1CC.
What is the InChIKey of 5,6-diethyl-3,4-dimethyloxane-2-thiol?
The InChIKey is KXXRJAGBSKLYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-9-7(3)8(4)11(13)12-10(9)6-2/h7-11,13H,5-6H2,1-4H3.
What are the key properties of 5,6-diethyl-3,4-dimethyloxane-2-thiol?
5,6-diethyl-3,4-dimethyloxane-2-thiol has a molecular weight of 202.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3,4-dimethyloxane-2-thiol is sourced from PubChem (CID 145215107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).