1-methylidenethietane 1-oxide

C4H8OS — CID 87945403

IUPAC1-methylidenethietane 1-oxide
SMILESC=S1(=O)CCC1
InChIInChI=1S/C4H8OS/c1-6(5)3-2-4-6/h1-4H2
InChIKeyVMXHKXMMWQYJJK-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.11
Rot. Bonds

About 1-methylidenethietane 1-oxide

1-methylidenethietane 1-oxide (PubChem CID 87945403) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-methylidenethietane 1-oxide.

Molecular Properties

Compound Name1-methylidenethietane 1-oxide
PubChem CID87945403
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-methylidenethietane 1-oxide
SMILESC=S1(=O)CCC1
InChIInChI=1S/C4H8OS/c1-6(5)3-2-4-6/h1-4H2
InChIKeyVMXHKXMMWQYJJK-UHFFFAOYSA-N
XLogP0.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylidenethietane 1-oxide?
The IUPAC name of 1-methylidenethietane 1-oxide (CID 87945403) is 1-methylidenethietane 1-oxide.
What is the SMILES notation for 1-methylidenethietane 1-oxide?
The canonical SMILES for 1-methylidenethietane 1-oxide is C=S1(=O)CCC1.
What is the InChIKey of 1-methylidenethietane 1-oxide?
The InChIKey is VMXHKXMMWQYJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-6(5)3-2-4-6/h1-4H2.
What are the key properties of 1-methylidenethietane 1-oxide?
1-methylidenethietane 1-oxide has a molecular weight of 104.17 g/mol, XLogP of 0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidenethietane 1-oxide is sourced from PubChem (CID 87945403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).