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

C9H16OS — CID 176603272

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
SMILESC/C=C/OCC1(C)CCCS1
InChIInChI=1S/C9H16OS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,6H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyLPQZPCFIDKKXKU-ZZXKWVIFSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane (PubChem CID 176603272) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
PubChem CID176603272
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
SMILESC/C=C/OCC1(C)CCCS1
InChIInChI=1S/C9H16OS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,6H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyLPQZPCFIDKKXKU-ZZXKWVIFSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
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

2-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603136
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603408
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
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603655
3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane (CID 176603272) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane is C/C=C/OCC1(C)CCCS1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane?
The InChIKey is LPQZPCFIDKKXKU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-6-10-8-9(2)5-4-7-11-9/h3,6H,4-5,7-8H2,1-2H3/b6-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane is sourced from PubChem (CID 176603272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).