thian-2-one

C5H8OS — CID 10953473

IUPACthian-2-one
SMILESO=C1CCCCS1
InChIInChI=1S/C5H8OS/c6-5-3-1-2-4-7-5/h1-4H2
InChIKeyCFFCKUISNHPWOW-UHFFFAOYSA-N
MW116.19 g/mol
LogP1.43
Rot. Bonds

About thian-2-one

thian-2-one (PubChem CID 10953473) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is thian-2-one.

Molecular Properties

Compound Namethian-2-one
PubChem CID10953473
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Namethian-2-one
SMILESO=C1CCCCS1
InChIInChI=1S/C5H8OS/c6-5-3-1-2-4-7-5/h1-4H2
InChIKeyCFFCKUISNHPWOW-UHFFFAOYSA-N
XLogP1.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thian-2-one?
The IUPAC name of thian-2-one (CID 10953473) is thian-2-one.
What is the SMILES notation for thian-2-one?
The canonical SMILES for thian-2-one is O=C1CCCCS1.
What is the InChIKey of thian-2-one?
The InChIKey is CFFCKUISNHPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c6-5-3-1-2-4-7-5/h1-4H2.
What are the key properties of thian-2-one?
thian-2-one has a molecular weight of 116.19 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thian-2-one is sourced from PubChem (CID 10953473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).