1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide

C10H20O2S — CID 58377372

IUPAC1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide
SMILESC=S1(=O)CCC(COC(C)C)CC1
InChIInChI=1S/C10H20O2S/c1-9(2)12-8-10-4-6-13(3,11)7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyAVWSFVVDGGNXKD-UHFFFAOYSA-N
MW204.33 g/mol
LogP1.54
Rot. Bonds3

About 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide

1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide (PubChem CID 58377372) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide.

Molecular Properties

Compound Name1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide
PubChem CID58377372
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide
SMILESC=S1(=O)CCC(COC(C)C)CC1
InChIInChI=1S/C10H20O2S/c1-9(2)12-8-10-4-6-13(3,11)7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyAVWSFVVDGGNXKD-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide?
The IUPAC name of 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide (CID 58377372) is 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide.
What is the SMILES notation for 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide?
The canonical SMILES for 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide is C=S1(=O)CCC(COC(C)C)CC1.
What is the InChIKey of 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide?
The InChIKey is AVWSFVVDGGNXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2)12-8-10-4-6-13(3,11)7-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide?
1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide has a molecular weight of 204.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(propan-2-yloxymethyl)thiane 1-oxide is sourced from PubChem (CID 58377372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).