4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane

C12H22OS — CID 176602960

IUPAC4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
SMILESCC(C)=COCCC1(C)CCSCC1
InChIInChI=1S/C12H22OS/c1-11(2)10-13-7-4-12(3)5-8-14-9-6-12/h10H,4-9H2,1-3H3
InChIKeyPOOKCOFZHVVNAP-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds4

About 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane

4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane (PubChem CID 176602960) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane.

Molecular Properties

Compound Name4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
PubChem CID176602960
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
SMILESCC(C)=COCCC1(C)CCSCC1
InChIInChI=1S/C12H22OS/c1-11(2)10-13-7-4-12(3)5-8-14-9-6-12/h10H,4-9H2,1-3H3
InChIKeyPOOKCOFZHVVNAP-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603531
4-Methyl-4-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603600

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The IUPAC name of 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane (CID 176602960) is 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane.
What is the SMILES notation for 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The canonical SMILES for 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane is CC(C)=COCCC1(C)CCSCC1.
What is the InChIKey of 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane?
The InChIKey is POOKCOFZHVVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)10-13-7-4-12(3)5-8-14-9-6-12/h10H,4-9H2,1-3H3.
What are the key properties of 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane?
4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane is sourced from PubChem (CID 176602960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).