3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane

C12H22OS — CID 176603168

IUPAC3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane
SMILESCC(C)=COCC1(C)CCCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)8-13-9-12(3)6-4-5-7-14-10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyPMQRCQIAGSINOA-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds3

About 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane

3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane (PubChem CID 176603168) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane.

Molecular Properties

Compound Name3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane
PubChem CID176603168
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane
SMILESCC(C)=COCC1(C)CCCCSC1
InChIInChI=1S/C12H22OS/c1-11(2)8-13-9-12(3)6-4-5-7-14-10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyPMQRCQIAGSINOA-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603423
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603761
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603795
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane
CID 176603813
3-[1-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603822
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
CID 176604003
2-(2-Methylprop-1-enoxymethyl)thiepane
CID 176604063

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane?
The IUPAC name of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane (CID 176603168) is 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane.
What is the SMILES notation for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane?
The canonical SMILES for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane is CC(C)=COCC1(C)CCCCSC1.
What is the InChIKey of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane?
The InChIKey is PMQRCQIAGSINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)8-13-9-12(3)6-4-5-7-14-10-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane?
3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylprop-1-enoxymethyl)thiepane is sourced from PubChem (CID 176603168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).