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

C12H22OS — CID 176603401

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
SMILESC/C=C/OCC1(C)CCCCCCS1
InChIInChI=1S/C12H22OS/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyUGMGPOLFUKCLQQ-YCRREMRBSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane (PubChem CID 176603401) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
PubChem CID176603401
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
SMILESC/C=C/OCC1(C)CCCCCCS1
InChIInChI=1S/C12H22OS/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyUGMGPOLFUKCLQQ-YCRREMRBSA-N
XLogP3.99
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 ≤ 53.99
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-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-(Ethenoxymethyl)-2-methylthiocane
CID 176603885
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
CID 176603889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane (CID 176603401) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane is C/C=C/OCC1(C)CCCCCCS1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane?
The InChIKey is UGMGPOLFUKCLQQ-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-9-13-11-12(2)8-6-4-5-7-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 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]thiocane is sourced from PubChem (CID 176603401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).