1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide

C12H24O2S — CID 58377365

IUPAC1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide
SMILESC=S1(=O)CCC(CCCOC(C)C)CC1
InChIInChI=1S/C12H24O2S/c1-11(2)14-8-4-5-12-6-9-15(3,13)10-7-12/h11-12H,3-10H2,1-2H3
InChIKeyIJMPCHONPYSIRC-UHFFFAOYSA-N
MW232.39 g/mol
LogP2.32
Rot. Bonds5

About 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide

1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide (PubChem CID 58377365) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide.

Molecular Properties

Compound Name1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide
PubChem CID58377365
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide
SMILESC=S1(=O)CCC(CCCOC(C)C)CC1
InChIInChI=1S/C12H24O2S/c1-11(2)14-8-4-5-12-6-9-15(3,13)10-7-12/h11-12H,3-10H2,1-2H3
InChIKeyIJMPCHONPYSIRC-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide?
The IUPAC name of 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide (CID 58377365) is 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide.
What is the SMILES notation for 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide?
The canonical SMILES for 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide is C=S1(=O)CCC(CCCOC(C)C)CC1.
What is the InChIKey of 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide?
The InChIKey is IJMPCHONPYSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-11(2)14-8-4-5-12-6-9-15(3,13)10-7-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide?
1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide has a molecular weight of 232.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(3-propan-2-yloxypropyl)thiane 1-oxide is sourced from PubChem (CID 58377365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).