2-(1-iodooctyl)benzenethiol

C14H21IS — CID 88546146

IUPAC2-(1-iodooctyl)benzenethiol
SMILESCCCCCCCC(I)c1ccccc1S
InChIInChI=1S/C14H21IS/c1-2-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyMCYJPIXDYZQMAA-UHFFFAOYSA-N
MW348.29 g/mol
LogP5.81
Rot. Bonds7

About 2-(1-iodooctyl)benzenethiol

2-(1-iodooctyl)benzenethiol (PubChem CID 88546146) has the molecular formula C14H21IS and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-(1-iodooctyl)benzenethiol.

Molecular Properties

Compound Name2-(1-iodooctyl)benzenethiol
PubChem CID88546146
Molecular FormulaC14H21IS
Molecular Weight348.29 g/mol
Exact Mass348.04
IUPAC Name2-(1-iodooctyl)benzenethiol
SMILESCCCCCCCC(I)c1ccccc1S
InChIInChI=1S/C14H21IS/c1-2-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyMCYJPIXDYZQMAA-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.29
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(1-iodopentyl)benzene
CID 126727216
1-(3-iodoundecan-2-yl)-2-methylbenzene
CID 70542707
2-(2,4-dimethyldodecyl)benzenethiol
CID 175261112
2-pentadecan-6-ylphenol
CID 66865451
N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
CID 57228103
(1R)-1-phenyloctan-1-ol
CID 12794259
2-icosan-9-ylaniline
CID 22408958
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
2-pentadec-1-en-3-ylphenol
CID 67611246
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219

Frequently Asked Questions

What is the IUPAC name of 2-(1-iodooctyl)benzenethiol?
The IUPAC name of 2-(1-iodooctyl)benzenethiol (CID 88546146) is 2-(1-iodooctyl)benzenethiol.
What is the SMILES notation for 2-(1-iodooctyl)benzenethiol?
The canonical SMILES for 2-(1-iodooctyl)benzenethiol is CCCCCCCC(I)c1ccccc1S.
What is the InChIKey of 2-(1-iodooctyl)benzenethiol?
The InChIKey is MCYJPIXDYZQMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IS/c1-2-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16/h7-9,11,13,16H,2-6,10H2,1H3.
What are the key properties of 2-(1-iodooctyl)benzenethiol?
2-(1-iodooctyl)benzenethiol has a molecular weight of 348.29 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodooctyl)benzenethiol is sourced from PubChem (CID 88546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).