1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene

C16H26OS — CID 2304711

IUPAC1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene
SMILESCC(C)SCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26OS/c1-13(2)18-12-6-11-17-15-9-7-14(8-10-15)16(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyXZAPCMLQEONRJG-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.89
Rot. Bonds6

About 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene

1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene (PubChem CID 2304711) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene
PubChem CID2304711
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene
SMILESCC(C)SCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26OS/c1-13(2)18-12-6-11-17-15-9-7-14(8-10-15)16(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyXZAPCMLQEONRJG-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene?
The IUPAC name of 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene (CID 2304711) is 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene is CC(C)SCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene?
The InChIKey is XZAPCMLQEONRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-13(2)18-12-6-11-17-15-9-7-14(8-10-15)16(3,4)5/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene?
1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene has a molecular weight of 266.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-propan-2-ylsulfanylpropoxy)benzene is sourced from PubChem (CID 2304711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).