2,3-diethyl-6-(oxan-4-yl)benzenethiol

C15H22OS — CID 71108190

IUPAC2,3-diethyl-6-(oxan-4-yl)benzenethiol
SMILESCCc1ccc(C2CCOCC2)c(S)c1CC
InChIInChI=1S/C15H22OS/c1-3-11-5-6-14(15(17)13(11)4-2)12-7-9-16-10-8-12/h5-6,12,17H,3-4,7-10H2,1-2H3
InChIKeyYUDMRSHRKMMIHH-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.99
Rot. Bonds3

About 2,3-diethyl-6-(oxan-4-yl)benzenethiol

2,3-diethyl-6-(oxan-4-yl)benzenethiol (PubChem CID 71108190) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2,3-diethyl-6-(oxan-4-yl)benzenethiol.

Molecular Properties

Compound Name2,3-diethyl-6-(oxan-4-yl)benzenethiol
PubChem CID71108190
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2,3-diethyl-6-(oxan-4-yl)benzenethiol
SMILESCCc1ccc(C2CCOCC2)c(S)c1CC
InChIInChI=1S/C15H22OS/c1-3-11-5-6-14(15(17)13(11)4-2)12-7-9-16-10-8-12/h5-6,12,17H,3-4,7-10H2,1-2H3
InChIKeyYUDMRSHRKMMIHH-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.99
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 2,3-diethyl-6-(oxan-4-yl)benzenethiol?
The IUPAC name of 2,3-diethyl-6-(oxan-4-yl)benzenethiol (CID 71108190) is 2,3-diethyl-6-(oxan-4-yl)benzenethiol.
What is the SMILES notation for 2,3-diethyl-6-(oxan-4-yl)benzenethiol?
The canonical SMILES for 2,3-diethyl-6-(oxan-4-yl)benzenethiol is CCc1ccc(C2CCOCC2)c(S)c1CC.
What is the InChIKey of 2,3-diethyl-6-(oxan-4-yl)benzenethiol?
The InChIKey is YUDMRSHRKMMIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-11-5-6-14(15(17)13(11)4-2)12-7-9-16-10-8-12/h5-6,12,17H,3-4,7-10H2,1-2H3.
What are the key properties of 2,3-diethyl-6-(oxan-4-yl)benzenethiol?
2,3-diethyl-6-(oxan-4-yl)benzenethiol has a molecular weight of 250.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-6-(oxan-4-yl)benzenethiol is sourced from PubChem (CID 71108190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).