4-ethyl-2-(2-methylpentan-2-yl)benzenethiol

C14H22S — CID 154339146

IUPAC4-ethyl-2-(2-methylpentan-2-yl)benzenethiol
SMILESCCCC(C)(C)c1cc(CC)ccc1S
InChIInChI=1S/C14H22S/c1-5-9-14(3,4)12-10-11(6-2)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyPPMGBNPBTRRSSN-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.62
Rot. Bonds4

About 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol

4-ethyl-2-(2-methylpentan-2-yl)benzenethiol (PubChem CID 154339146) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol.

Molecular Properties

Compound Name4-ethyl-2-(2-methylpentan-2-yl)benzenethiol
PubChem CID154339146
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name4-ethyl-2-(2-methylpentan-2-yl)benzenethiol
SMILESCCCC(C)(C)c1cc(CC)ccc1S
InChIInChI=1S/C14H22S/c1-5-9-14(3,4)12-10-11(6-2)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyPPMGBNPBTRRSSN-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-2-(2-methylpentan-2-yl)benzenethiol?
The IUPAC name of 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol (CID 154339146) is 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol.
What is the SMILES notation for 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol?
The canonical SMILES for 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol is CCCC(C)(C)c1cc(CC)ccc1S.
What is the InChIKey of 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol?
The InChIKey is PPMGBNPBTRRSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-5-9-14(3,4)12-10-11(6-2)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3.
What are the key properties of 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol?
4-ethyl-2-(2-methylpentan-2-yl)benzenethiol has a molecular weight of 222.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methylpentan-2-yl)benzenethiol is sourced from PubChem (CID 154339146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).