bis(thian-2-one);hydrochloride

C10H17ClO2S2 — CID 121295165

IUPACbis(thian-2-one);hydrochloride
SMILESCl.O=C1CCCCS1.O=C1CCCCS1
InChIInChI=1S/2C5H8OS.ClH/c2*6-5-3-1-2-4-7-5;/h2*1-4H2;1H
InChIKeyRXBDOXYHICDZAP-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.28
Rot. Bonds

About bis(thian-2-one);hydrochloride

bis(thian-2-one);hydrochloride (PubChem CID 121295165) has the molecular formula C10H17ClO2S2 and a molecular weight of 268.83 g/mol. Its IUPAC name is bis(thian-2-one);hydrochloride.

Molecular Properties

Compound Namebis(thian-2-one);hydrochloride
PubChem CID121295165
Molecular FormulaC10H17ClO2S2
Molecular Weight268.83 g/mol
Exact Mass268.04
IUPAC Namebis(thian-2-one);hydrochloride
SMILESCl.O=C1CCCCS1.O=C1CCCCS1
InChIInChI=1S/2C5H8OS.ClH/c2*6-5-3-1-2-4-7-5;/h2*1-4H2;1H
InChIKeyRXBDOXYHICDZAP-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(thian-2-one);hydrochloride 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 bis(thian-2-one);hydrochloride?
The IUPAC name of bis(thian-2-one);hydrochloride (CID 121295165) is bis(thian-2-one);hydrochloride.
What is the SMILES notation for bis(thian-2-one);hydrochloride?
The canonical SMILES for bis(thian-2-one);hydrochloride is Cl.O=C1CCCCS1.O=C1CCCCS1.
What is the InChIKey of bis(thian-2-one);hydrochloride?
The InChIKey is RXBDOXYHICDZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8OS.ClH/c2*6-5-3-1-2-4-7-5;/h2*1-4H2;1H.
What are the key properties of bis(thian-2-one);hydrochloride?
bis(thian-2-one);hydrochloride has a molecular weight of 268.83 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(thian-2-one);hydrochloride is sourced from PubChem (CID 121295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).