CID 172858912

C12H11INaS — CID 172858912

IUPAC—
SMILESIc1ccccc1.Sc1ccccc1.[Na]
InChIInChI=1S/C6H5I.C6H6S.Na/c2*7-6-4-2-1-3-5-6;/h1-5H;1-5,7H;
InChIKeyZBZFTSNDXIQUOV-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.89
Rot. Bonds

About CID 172858912

CID 172858912 (PubChem CID 172858912) has the molecular formula C12H11INaS and a molecular weight of 337.18 g/mol.

Molecular Properties

Compound NameCID 172858912
PubChem CID172858912
Molecular FormulaC12H11INaS
Molecular Weight337.18 g/mol
Exact Mass336.95
IUPAC Name—
SMILESIc1ccccc1.Sc1ccccc1.[Na]
InChIInChI=1S/C6H5I.C6H6S.Na/c2*7-6-4-2-1-3-5-6;/h1-5H;1-5,7H;
InChIKeyZBZFTSNDXIQUOV-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.89
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

potassium benzenethiol
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iodobenzene;methane
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iodobenzene dichloride
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CID 175237801
CID 175237801
benzenethiol;palladium
CID 174858615
potassium;benzenethiol;hydride
CID 173102690
magnesium;benzenethiol;hydride
CID 173349769
benzenethiol;methanamine
CID 174416805
hypoiodous acid;iodobenzene;hydrate
CID 172828538
benzenethiol;dioxotitanium
CID 174468726
benzenethiol;sulfur dioxide
CID 67056260
ethane;iodobenzene;methane;molecular hydrogen
CID 161119948

Frequently Asked Questions

What is the IUPAC name of CID 172858912?
The IUPAC name of CID 172858912 (CID 172858912) is not available.
What is the SMILES notation for CID 172858912?
The canonical SMILES for CID 172858912 is Ic1ccccc1.Sc1ccccc1.[Na].
What is the InChIKey of CID 172858912?
The InChIKey is ZBZFTSNDXIQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5I.C6H6S.Na/c2*7-6-4-2-1-3-5-6;/h1-5H;1-5,7H;.
What are the key properties of CID 172858912?
CID 172858912 has a molecular weight of 337.18 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172858912 is sourced from PubChem (CID 172858912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).