1-tert-butyl-4-butylsulfanylbenzene

C14H22S — CID 15353476

IUPAC1-tert-butyl-4-butylsulfanylbenzene
SMILESCCCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22S/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyDRENOFZVHCUZFF-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.88
Rot. Bonds4

About 1-tert-butyl-4-butylsulfanylbenzene

1-tert-butyl-4-butylsulfanylbenzene (PubChem CID 15353476) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 1-tert-butyl-4-butylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-butylsulfanylbenzene
PubChem CID15353476
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name1-tert-butyl-4-butylsulfanylbenzene
SMILESCCCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22S/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyDRENOFZVHCUZFF-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-butylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-butylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-butylsulfanylbenzene (CID 15353476) is 1-tert-butyl-4-butylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-butylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-butylsulfanylbenzene is CCCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-butylsulfanylbenzene?
The InChIKey is DRENOFZVHCUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 1-tert-butyl-4-butylsulfanylbenzene?
1-tert-butyl-4-butylsulfanylbenzene has a molecular weight of 222.40 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-butylsulfanylbenzene is sourced from PubChem (CID 15353476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).