(5R)-2-butyl-4,5-diethyloxane-3-thiol

C13H26OS — CID 118074558

IUPAC(5R)-2-butyl-4,5-diethyloxane-3-thiol
SMILESCCCCC1OC[C@H](CC)C(CC)C1S
InChIInChI=1S/C13H26OS/c1-4-7-8-12-13(15)11(6-3)10(5-2)9-14-12/h10-13,15H,4-9H2,1-3H3/t10-,11?,12?,13?/m0/s1
InChIKeyJDRATGQVAXVOCE-DCNVRKPOSA-N
MW230.42 g/mol
LogP3.93
Rot. Bonds5

About (5R)-2-butyl-4,5-diethyloxane-3-thiol

(5R)-2-butyl-4,5-diethyloxane-3-thiol (PubChem CID 118074558) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is (5R)-2-butyl-4,5-diethyloxane-3-thiol.

Molecular Properties

Compound Name(5R)-2-butyl-4,5-diethyloxane-3-thiol
PubChem CID118074558
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name(5R)-2-butyl-4,5-diethyloxane-3-thiol
SMILESCCCCC1OC[C@H](CC)C(CC)C1S
InChIInChI=1S/C13H26OS/c1-4-7-8-12-13(15)11(6-3)10(5-2)9-14-12/h10-13,15H,4-9H2,1-3H3/t10-,11?,12?,13?/m0/s1
InChIKeyJDRATGQVAXVOCE-DCNVRKPOSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.93
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 (5R)-2-butyl-4,5-diethyloxane-3-thiol?
The IUPAC name of (5R)-2-butyl-4,5-diethyloxane-3-thiol (CID 118074558) is (5R)-2-butyl-4,5-diethyloxane-3-thiol.
What is the SMILES notation for (5R)-2-butyl-4,5-diethyloxane-3-thiol?
The canonical SMILES for (5R)-2-butyl-4,5-diethyloxane-3-thiol is CCCCC1OC[C@H](CC)C(CC)C1S.
What is the InChIKey of (5R)-2-butyl-4,5-diethyloxane-3-thiol?
The InChIKey is JDRATGQVAXVOCE-DCNVRKPOSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-7-8-12-13(15)11(6-3)10(5-2)9-14-12/h10-13,15H,4-9H2,1-3H3/t10-,11?,12?,13?/m0/s1.
What are the key properties of (5R)-2-butyl-4,5-diethyloxane-3-thiol?
(5R)-2-butyl-4,5-diethyloxane-3-thiol has a molecular weight of 230.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-butyl-4,5-diethyloxane-3-thiol is sourced from PubChem (CID 118074558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).