1-methylidene-3-propan-2-ylthiolane 1-oxide

C8H16OS — CID 58368240

IUPAC1-methylidene-3-propan-2-ylthiolane 1-oxide
SMILESC=S1(=O)CCC(C(C)C)C1
InChIInChI=1S/C8H16OS/c1-7(2)8-4-5-10(3,9)6-8/h7-8H,3-6H2,1-2H3
InChIKeyPVZSVHNSFCEWSL-UHFFFAOYSA-N
MW160.28 g/mol
LogP1.38
Rot. Bonds1

About 1-methylidene-3-propan-2-ylthiolane 1-oxide

1-methylidene-3-propan-2-ylthiolane 1-oxide (PubChem CID 58368240) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 1-methylidene-3-propan-2-ylthiolane 1-oxide.

Molecular Properties

Compound Name1-methylidene-3-propan-2-ylthiolane 1-oxide
PubChem CID58368240
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name1-methylidene-3-propan-2-ylthiolane 1-oxide
SMILESC=S1(=O)CCC(C(C)C)C1
InChIInChI=1S/C8H16OS/c1-7(2)8-4-5-10(3,9)6-8/h7-8H,3-6H2,1-2H3
InChIKeyPVZSVHNSFCEWSL-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 51.38
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-methylidene-3-propan-2-ylthiolane 1-oxide?
The IUPAC name of 1-methylidene-3-propan-2-ylthiolane 1-oxide (CID 58368240) is 1-methylidene-3-propan-2-ylthiolane 1-oxide.
What is the SMILES notation for 1-methylidene-3-propan-2-ylthiolane 1-oxide?
The canonical SMILES for 1-methylidene-3-propan-2-ylthiolane 1-oxide is C=S1(=O)CCC(C(C)C)C1.
What is the InChIKey of 1-methylidene-3-propan-2-ylthiolane 1-oxide?
The InChIKey is PVZSVHNSFCEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-7(2)8-4-5-10(3,9)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-methylidene-3-propan-2-ylthiolane 1-oxide?
1-methylidene-3-propan-2-ylthiolane 1-oxide has a molecular weight of 160.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-3-propan-2-ylthiolane 1-oxide is sourced from PubChem (CID 58368240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).