4-methylidene-3-(2-methylphenyl)-1,4-oxathiane

C12H16OS — CID 10655989

IUPAC4-methylidene-3-(2-methylphenyl)-1,4-oxathiane
SMILESC=S1CCOCC1c1ccccc1C
InChIInChI=1S/C12H16OS/c1-10-5-3-4-6-11(10)12-9-13-7-8-14(12)2/h3-6,12H,2,7-9H2,1H3
InChIKeyGXTRPGVCZMQZAZ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.77
Rot. Bonds1

About 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane

4-methylidene-3-(2-methylphenyl)-1,4-oxathiane (PubChem CID 10655989) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane.

Molecular Properties

Compound Name4-methylidene-3-(2-methylphenyl)-1,4-oxathiane
PubChem CID10655989
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-methylidene-3-(2-methylphenyl)-1,4-oxathiane
SMILESC=S1CCOCC1c1ccccc1C
InChIInChI=1S/C12H16OS/c1-10-5-3-4-6-11(10)12-9-13-7-8-14(12)2/h3-6,12H,2,7-9H2,1H3
InChIKeyGXTRPGVCZMQZAZ-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.77
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 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane?
The IUPAC name of 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane (CID 10655989) is 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane.
What is the SMILES notation for 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane?
The canonical SMILES for 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane is C=S1CCOCC1c1ccccc1C.
What is the InChIKey of 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane?
The InChIKey is GXTRPGVCZMQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-5-3-4-6-11(10)12-9-13-7-8-14(12)2/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane?
4-methylidene-3-(2-methylphenyl)-1,4-oxathiane has a molecular weight of 208.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-(2-methylphenyl)-1,4-oxathiane is sourced from PubChem (CID 10655989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).