benzenethiol;ethane;methylsulfanylbenzene

C15H20S2 — CID 145032144

IUPACbenzenethiol;ethane;methylsulfanylbenzene
SMILESCC.CSc1ccccc1.Sc1ccccc1
InChIInChI=1S/C7H8S.C6H6S.C2H6/c1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h2-6H,1H3;1-5,7H;1-2H3
InChIKeyZOJPUATYKPGSQI-UHFFFAOYSA-N
MW264.46 g/mol
LogP5.41
Rot. Bonds1

About benzenethiol;ethane;methylsulfanylbenzene

benzenethiol;ethane;methylsulfanylbenzene (PubChem CID 145032144) has the molecular formula C15H20S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is benzenethiol;ethane;methylsulfanylbenzene.

Molecular Properties

Compound Namebenzenethiol;ethane;methylsulfanylbenzene
PubChem CID145032144
Molecular FormulaC15H20S2
Molecular Weight264.46 g/mol
Exact Mass264.10
IUPAC Namebenzenethiol;ethane;methylsulfanylbenzene
SMILESCC.CSc1ccccc1.Sc1ccccc1
InChIInChI=1S/C7H8S.C6H6S.C2H6/c1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h2-6H,1H3;1-5,7H;1-2H3
InChIKeyZOJPUATYKPGSQI-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzenethiol;ethane;methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;methylsulfanylbenzene?
The IUPAC name of benzenethiol;ethane;methylsulfanylbenzene (CID 145032144) is benzenethiol;ethane;methylsulfanylbenzene.
What is the SMILES notation for benzenethiol;ethane;methylsulfanylbenzene?
The canonical SMILES for benzenethiol;ethane;methylsulfanylbenzene is CC.CSc1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;ethane;methylsulfanylbenzene?
The InChIKey is ZOJPUATYKPGSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.C6H6S.C2H6/c1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h2-6H,1H3;1-5,7H;1-2H3.
What are the key properties of benzenethiol;ethane;methylsulfanylbenzene?
benzenethiol;ethane;methylsulfanylbenzene has a molecular weight of 264.46 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;ethane;methylsulfanylbenzene is sourced from PubChem (CID 145032144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).