zinc;ethane;methylsulfanylbenzene

C9H12SZn — CID 139256875

IUPACzinc;ethane;methylsulfanylbenzene
SMILESCSc1cc[c-]cc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C7H7S.C2H5.Zn/c1-8-7-5-3-2-4-6-7;1-2;/h3-6H,1H3;1H2,2H3;/q2*-1;+2
InChIKeyYLGMZODAACBIRA-UHFFFAOYSA-N
MW217.65 g/mol
LogP3.05
Rot. Bonds1

About zinc;ethane;methylsulfanylbenzene

zinc;ethane;methylsulfanylbenzene (PubChem CID 139256875) has the molecular formula C9H12SZn and a molecular weight of 217.65 g/mol. Its IUPAC name is zinc;ethane;methylsulfanylbenzene.

Molecular Properties

Compound Namezinc;ethane;methylsulfanylbenzene
PubChem CID139256875
Molecular FormulaC9H12SZn
Molecular Weight217.65 g/mol
Exact Mass216.00
IUPAC Namezinc;ethane;methylsulfanylbenzene
SMILESCSc1cc[c-]cc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C7H7S.C2H5.Zn/c1-8-7-5-3-2-4-6-7;1-2;/h3-6H,1H3;1H2,2H3;/q2*-1;+2
InChIKeyYLGMZODAACBIRA-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3E,5E,7Z)-7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 101416374
7-Methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 162977268
Lithium, [2-(methylthio)phenyl]-
CID 11789236
Lithium methylsulfanylbenzene
CID 11815874
2-Methyl-thio-2,4-hexadiene
CID 129654531
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
4-(Methylthio)phenylzinc iodide
CID 24722603
Lithium ethylsulfanylbenzene
CID 86020148
Propenylidene thiapyran
CID 129799274
Phenyl-2-thienylzinc
CID 129807726
Copper(1+) 2-(ethylsulfanyl)benzen-1-ide
CID 73192329
(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
CID 143306108

Frequently Asked Questions

What is the IUPAC name of zinc;ethane;methylsulfanylbenzene?
The IUPAC name of zinc;ethane;methylsulfanylbenzene (CID 139256875) is zinc;ethane;methylsulfanylbenzene.
What is the SMILES notation for zinc;ethane;methylsulfanylbenzene?
The canonical SMILES for zinc;ethane;methylsulfanylbenzene is CSc1cc[c-]cc1.[CH2-]C.[Zn+2].
What is the InChIKey of zinc;ethane;methylsulfanylbenzene?
The InChIKey is YLGMZODAACBIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7S.C2H5.Zn/c1-8-7-5-3-2-4-6-7;1-2;/h3-6H,1H3;1H2,2H3;/q2*-1;+2.
What are the key properties of zinc;ethane;methylsulfanylbenzene?
zinc;ethane;methylsulfanylbenzene has a molecular weight of 217.65 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;methylsulfanylbenzene is sourced from PubChem (CID 139256875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).