2-(4-iodophenyl)-1-(thian-2-yl)ethanol

C13H17IOS — CID 80623165

IUPAC2-(4-iodophenyl)-1-(thian-2-yl)ethanol
SMILESOC(Cc1ccc(I)cc1)C1CCCCS1
InChIInChI=1S/C13H17IOS/c14-11-6-4-10(5-7-11)9-12(15)13-3-1-2-8-16-13/h4-7,12-13,15H,1-3,8-9H2
InChIKeyLNMQLEMVDIZNNQ-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-iodophenyl)-1-(thian-2-yl)ethanol

2-(4-iodophenyl)-1-(thian-2-yl)ethanol (PubChem CID 80623165) has the molecular formula C13H17IOS and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-(4-iodophenyl)-1-(thian-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-iodophenyl)-1-(thian-2-yl)ethanol
PubChem CID80623165
Molecular FormulaC13H17IOS
Molecular Weight348.25 g/mol
Exact Mass348.00
IUPAC Name2-(4-iodophenyl)-1-(thian-2-yl)ethanol
SMILESOC(Cc1ccc(I)cc1)C1CCCCS1
InChIInChI=1S/C13H17IOS/c14-11-6-4-10(5-7-11)9-12(15)13-3-1-2-8-16-13/h4-7,12-13,15H,1-3,8-9H2
InChIKeyLNMQLEMVDIZNNQ-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodophenyl)-1-(thiolan-2-yl)ethanol
CID 80623267
2-(4-propan-2-ylphenyl)-1-(thian-2-yl)ethanol
CID 80621626
2-(2,3-dichlorophenyl)-1-(thian-2-yl)ethanol
CID 107308228
2-pyridin-2-yl-1-(thian-2-yl)ethanol
CID 80622096
2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol
CID 80621746
2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine
CID 80626451
2-(4-chlorophenyl)-1-(thian-2-yl)ethanamine
CID 80627768
2-(2,5-dichlorophenyl)-1-(thiolan-2-yl)ethanol
CID 80622903
2-methoxy-1-(thian-2-yl)ethanol
CID 80622694
1-cyclohexylsulfanyl-3-(4-iodophenyl)propan-2-ol
CID 65479114
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
CID 79971387
2-(4-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80622702

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-1-(thian-2-yl)ethanol?
The IUPAC name of 2-(4-iodophenyl)-1-(thian-2-yl)ethanol (CID 80623165) is 2-(4-iodophenyl)-1-(thian-2-yl)ethanol.
What is the SMILES notation for 2-(4-iodophenyl)-1-(thian-2-yl)ethanol?
The canonical SMILES for 2-(4-iodophenyl)-1-(thian-2-yl)ethanol is OC(Cc1ccc(I)cc1)C1CCCCS1.
What is the InChIKey of 2-(4-iodophenyl)-1-(thian-2-yl)ethanol?
The InChIKey is LNMQLEMVDIZNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IOS/c14-11-6-4-10(5-7-11)9-12(15)13-3-1-2-8-16-13/h4-7,12-13,15H,1-3,8-9H2.
What are the key properties of 2-(4-iodophenyl)-1-(thian-2-yl)ethanol?
2-(4-iodophenyl)-1-(thian-2-yl)ethanol has a molecular weight of 348.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-1-(thian-2-yl)ethanol is sourced from PubChem (CID 80623165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).