1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene

C14H21IOS — CID 2843459

IUPAC1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
SMILESCC(C)SCCCCCOc1ccc(I)cc1
InChIInChI=1S/C14H21IOS/c1-12(2)17-11-5-3-4-10-16-14-8-6-13(15)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyDPOQUZCZPUAJEN-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.98
Rot. Bonds8

About 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene

1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene (PubChem CID 2843459) has the molecular formula C14H21IOS and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene.

Molecular Properties

Compound Name1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
PubChem CID2843459
Molecular FormulaC14H21IOS
Molecular Weight364.29 g/mol
Exact Mass364.04
IUPAC Name1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
SMILESCC(C)SCCCCCOc1ccc(I)cc1
InChIInChI=1S/C14H21IOS/c1-12(2)17-11-5-3-4-10-16-14-8-6-13(15)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyDPOQUZCZPUAJEN-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-(3-propan-2-ylsulfanylpropoxy)benzene
CID 2843535
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
1-(4-chlorobutoxy)-4-iodobenzene
CID 58186898
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
N-butyl-4-(4-iodophenoxy)butan-1-amine
CID 2247309
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
CID 2181983

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The IUPAC name of 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene (CID 2843459) is 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene.
What is the SMILES notation for 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The canonical SMILES for 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene is CC(C)SCCCCCOc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The InChIKey is DPOQUZCZPUAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IOS/c1-12(2)17-11-5-3-4-10-16-14-8-6-13(15)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene?
1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene has a molecular weight of 364.29 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene is sourced from PubChem (CID 2843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).