bis(thian-4-yl)methanone

C11H18OS2 — CID 123721183

IUPACbis(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)C1CCSCC1
InChIInChI=1S/C11H18OS2/c12-11(9-1-5-13-6-2-9)10-3-7-14-8-4-10/h9-10H,1-8H2
InChIKeyJDXRHIVCUCVQJH-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.84
Rot. Bonds2

About bis(thian-4-yl)methanone

bis(thian-4-yl)methanone (PubChem CID 123721183) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is bis(thian-4-yl)methanone.

Molecular Properties

Compound Namebis(thian-4-yl)methanone
PubChem CID123721183
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Namebis(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)C1CCSCC1
InChIInChI=1S/C11H18OS2/c12-11(9-1-5-13-6-2-9)10-3-7-14-8-4-10/h9-10H,1-8H2
InChIKeyJDXRHIVCUCVQJH-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(thian-4-yl)methanone?
The IUPAC name of bis(thian-4-yl)methanone (CID 123721183) is bis(thian-4-yl)methanone.
What is the SMILES notation for bis(thian-4-yl)methanone?
The canonical SMILES for bis(thian-4-yl)methanone is O=C(C1CCSCC1)C1CCSCC1.
What is the InChIKey of bis(thian-4-yl)methanone?
The InChIKey is JDXRHIVCUCVQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c12-11(9-1-5-13-6-2-9)10-3-7-14-8-4-10/h9-10H,1-8H2.
What are the key properties of bis(thian-4-yl)methanone?
bis(thian-4-yl)methanone has a molecular weight of 230.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(thian-4-yl)methanone is sourced from PubChem (CID 123721183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).