3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane

C10H18OS — CID 176603814

IUPAC3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
SMILESC/C=C/OCCC1(C)CCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-7-4-10(2)5-8-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyNJGFQZGGWXDRMH-ZZXKWVIFSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds4

About 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane (PubChem CID 176603814) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane.

Molecular Properties

Compound Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
PubChem CID176603814
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
SMILESC/C=C/OCCC1(C)CCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-7-4-10(2)5-8-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyNJGFQZGGWXDRMH-ZZXKWVIFSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.07
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'}

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Related Compounds

4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane
CID 176603213
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176603361
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiolane 1-oxide
CID 176603404
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603474
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiolane
CID 176603475
3-[2-(2-Methylprop-1-enoxy)ethyl]thiolane
CID 176603533
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603655

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane?
The IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane (CID 176603814) is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane.
What is the SMILES notation for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane?
The canonical SMILES for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane is C/C=C/OCCC1(C)CCSC1.
What is the InChIKey of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane?
The InChIKey is NJGFQZGGWXDRMH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-6-11-7-4-10(2)5-8-12-9-10/h3,6H,4-5,7-9H2,1-2H3/b6-3+.
What are the key properties of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane?
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane has a molecular weight of 186.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane is sourced from PubChem (CID 176603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).