4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol

C15H22S — CID 170478813

IUPAC4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol
SMILESCCc1cc(C)cc(CC)c1C=CCCS
InChIInChI=1S/C15H22S/c1-4-13-10-12(3)11-14(5-2)15(13)8-6-7-9-16/h6,8,10-11,16H,4-5,7,9H2,1-3H3
InChIKeyPDJBFDSSUVOUEB-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.45
Rot. Bonds5

About 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol

4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol (PubChem CID 170478813) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol
PubChem CID170478813
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol
SMILESCCc1cc(C)cc(CC)c1C=CCCS
InChIInChI=1S/C15H22S/c1-4-13-10-12(3)11-14(5-2)15(13)8-6-7-9-16/h6,8,10-11,16H,4-5,7,9H2,1-3H3
InChIKeyPDJBFDSSUVOUEB-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.45
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-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol (CID 170478813) is 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol is CCc1cc(C)cc(CC)c1C=CCCS.
What is the InChIKey of 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol?
The InChIKey is PDJBFDSSUVOUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-4-13-10-12(3)11-14(5-2)15(13)8-6-7-9-16/h6,8,10-11,16H,4-5,7,9H2,1-3H3.
What are the key properties of 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol?
4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol has a molecular weight of 234.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).