calcium sulfenatobenzene

C12H10CaO2S2 — CID 172805620

IUPACcalcium sulfenatobenzene
SMILES[Ca+2].[O-]Sc1ccccc1.[O-]Sc1ccccc1
InChIInChI=1S/2C6H6OS.Ca/c2*7-8-6-4-2-1-3-5-6;/h2*1-5,7H;/q;;+2/p-2
InChIKeyRLTWKVCMJJEVHC-UHFFFAOYSA-L
MW290.42 g/mol
LogP3.44
Rot. Bonds2

About calcium sulfenatobenzene

calcium sulfenatobenzene (PubChem CID 172805620) has the molecular formula C12H10CaO2S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is calcium sulfenatobenzene.

Molecular Properties

Compound Namecalcium sulfenatobenzene
PubChem CID172805620
Molecular FormulaC12H10CaO2S2
Molecular Weight290.42 g/mol
Exact Mass289.97
IUPAC Namecalcium sulfenatobenzene
SMILES[Ca+2].[O-]Sc1ccccc1.[O-]Sc1ccccc1
InChIInChI=1S/2C6H6OS.Ca/c2*7-8-6-4-2-1-3-5-6;/h2*1-5,7H;/q;;+2/p-2
InChIKeyRLTWKVCMJJEVHC-UHFFFAOYSA-L
XLogP3.44
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 66690055
CID 66690055
selanylsulfanylbenzene
CID 160613497
S-phenylthiohydroxylamine;hydrochloride
CID 162320806
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
bis(phenylsulfanyl)phosphane
CID 69055094
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
4-(benzenesulfonyl)-N-bromoaniline
CID 157285083
methoxymethane;phenylsulfanylbenzene
CID 175087336
magnesium;carbanide;methanidylsulfanylbenzene
CID 177471984
dichlororuthenium;phenylsulfanylbenzene
CID 18541858
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
CID 136778014
CID 136778014

Frequently Asked Questions

What is the IUPAC name of calcium sulfenatobenzene?
The IUPAC name of calcium sulfenatobenzene (CID 172805620) is calcium sulfenatobenzene.
What is the SMILES notation for calcium sulfenatobenzene?
The canonical SMILES for calcium sulfenatobenzene is [Ca+2].[O-]Sc1ccccc1.[O-]Sc1ccccc1.
What is the InChIKey of calcium sulfenatobenzene?
The InChIKey is RLTWKVCMJJEVHC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6OS.Ca/c2*7-8-6-4-2-1-3-5-6;/h2*1-5,7H;/q;;+2/p-2.
What are the key properties of calcium sulfenatobenzene?
calcium sulfenatobenzene has a molecular weight of 290.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium sulfenatobenzene is sourced from PubChem (CID 172805620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).