4-(3-iodophenyl)benzenethiol

C12H9IS — CID 86021802

IUPAC4-(3-iodophenyl)benzenethiol
SMILESSc1ccc(-c2cccc(I)c2)cc1
InChIInChI=1S/C12H9IS/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8,14H
InChIKeyNIMYLZZKMGJQRL-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.25
Rot. Bonds1

About 4-(3-iodophenyl)benzenethiol

4-(3-iodophenyl)benzenethiol (PubChem CID 86021802) has the molecular formula C12H9IS and a molecular weight of 312.18 g/mol. Its IUPAC name is 4-(3-iodophenyl)benzenethiol.

Molecular Properties

Compound Name4-(3-iodophenyl)benzenethiol
PubChem CID86021802
Molecular FormulaC12H9IS
Molecular Weight312.18 g/mol
Exact Mass311.95
IUPAC Name4-(3-iodophenyl)benzenethiol
SMILESSc1ccc(-c2cccc(I)c2)cc1
InChIInChI=1S/C12H9IS/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8,14H
InChIKeyNIMYLZZKMGJQRL-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodophenyl)-4-(3-phenylphenyl)benzene
CID 12670522
2-(3-iodophenyl)benzenethiol
CID 141498433
1-bromo-3-phenylbenzene;1-iodo-3-phenylbenzene
CID 158985946
CID 161406498
CID 161406498
CID 118643196
CID 118643196
1-[3-[3,5-bis(3,5-diiodophenyl)phenyl]phenyl]-3,5-bis(3,5-diiodophenyl)benzene
CID 118041830
1-iodo-3-(4-propoxyphenyl)benzene
CID 143253633
4-(3-iodophenyl)-2-(4-iodophenyl)-6-phenylpyridine
CID 144989296
4-[3-(1,1-difluoroethyl)phenyl]benzenethiol
CID 142872005
3-(3-iodophenyl)thiophene
CID 123818014
1-iodo-2-[3-(3-iodophenyl)phenyl]benzene
CID 139304916
4-(3-propan-2-yloxyphenyl)benzenethiol
CID 91656133

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodophenyl)benzenethiol?
The IUPAC name of 4-(3-iodophenyl)benzenethiol (CID 86021802) is 4-(3-iodophenyl)benzenethiol.
What is the SMILES notation for 4-(3-iodophenyl)benzenethiol?
The canonical SMILES for 4-(3-iodophenyl)benzenethiol is Sc1ccc(-c2cccc(I)c2)cc1.
What is the InChIKey of 4-(3-iodophenyl)benzenethiol?
The InChIKey is NIMYLZZKMGJQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IS/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-8,14H.
What are the key properties of 4-(3-iodophenyl)benzenethiol?
4-(3-iodophenyl)benzenethiol has a molecular weight of 312.18 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodophenyl)benzenethiol is sourced from PubChem (CID 86021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).