1-(tert-butylsulfanylmethyl)-4-iodobenzene

C11H15IS — CID 65490938

IUPAC1-(tert-butylsulfanylmethyl)-4-iodobenzene
SMILESCC(C)(C)SCc1ccc(I)cc1
InChIInChI=1S/C11H15IS/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOUJBJWRDPIUAPO-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.32
Rot. Bonds2

About 1-(tert-butylsulfanylmethyl)-4-iodobenzene

1-(tert-butylsulfanylmethyl)-4-iodobenzene (PubChem CID 65490938) has the molecular formula C11H15IS and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4-iodobenzene
PubChem CID65490938
Molecular FormulaC11H15IS
Molecular Weight306.21 g/mol
Exact Mass305.99
IUPAC Name1-(tert-butylsulfanylmethyl)-4-iodobenzene
SMILESCC(C)(C)SCc1ccc(I)cc1
InChIInChI=1S/C11H15IS/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOUJBJWRDPIUAPO-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4-iodobenzene?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4-iodobenzene (CID 65490938) is 1-(tert-butylsulfanylmethyl)-4-iodobenzene.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4-iodobenzene?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4-iodobenzene is CC(C)(C)SCc1ccc(I)cc1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-4-iodobenzene?
The InChIKey is OUJBJWRDPIUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IS/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-(tert-butylsulfanylmethyl)-4-iodobenzene?
1-(tert-butylsulfanylmethyl)-4-iodobenzene has a molecular weight of 306.21 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4-iodobenzene is sourced from PubChem (CID 65490938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).