4,5-diethyl-3-methyloxolane-2-thiol

C9H18OS — CID 90953860

IUPAC4,5-diethyl-3-methyloxolane-2-thiol
SMILESCCC1OC(S)C(C)C1CC
InChIInChI=1S/C9H18OS/c1-4-7-6(3)9(11)10-8(7)5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyBCJKNYQNFJAHCY-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.71
Rot. Bonds2

About 4,5-diethyl-3-methyloxolane-2-thiol

4,5-diethyl-3-methyloxolane-2-thiol (PubChem CID 90953860) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 4,5-diethyl-3-methyloxolane-2-thiol.

Molecular Properties

Compound Name4,5-diethyl-3-methyloxolane-2-thiol
PubChem CID90953860
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name4,5-diethyl-3-methyloxolane-2-thiol
SMILESCCC1OC(S)C(C)C1CC
InChIInChI=1S/C9H18OS/c1-4-7-6(3)9(11)10-8(7)5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyBCJKNYQNFJAHCY-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.71
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 4,5-diethyl-3-methyloxolane-2-thiol?
The IUPAC name of 4,5-diethyl-3-methyloxolane-2-thiol (CID 90953860) is 4,5-diethyl-3-methyloxolane-2-thiol.
What is the SMILES notation for 4,5-diethyl-3-methyloxolane-2-thiol?
The canonical SMILES for 4,5-diethyl-3-methyloxolane-2-thiol is CCC1OC(S)C(C)C1CC.
What is the InChIKey of 4,5-diethyl-3-methyloxolane-2-thiol?
The InChIKey is BCJKNYQNFJAHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-7-6(3)9(11)10-8(7)5-2/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 4,5-diethyl-3-methyloxolane-2-thiol?
4,5-diethyl-3-methyloxolane-2-thiol has a molecular weight of 174.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-3-methyloxolane-2-thiol is sourced from PubChem (CID 90953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).