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

C11H20OS — CID 176603551

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
SMILESC/C=C/OCC1(C)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-8-12-10-11(2)7-5-4-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyMABAMMKMYJEMLV-FPYGCLRLSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane (PubChem CID 176603551) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
PubChem CID176603551
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
SMILESC/C=C/OCC1(C)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-8-12-10-11(2)7-5-4-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyMABAMMKMYJEMLV-FPYGCLRLSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.60
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
CID 176603030
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide
CID 176603649
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane (CID 176603551) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane is C/C=C/OCC1(C)CCCCCS1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane?
The InChIKey is MABAMMKMYJEMLV-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-8-12-10-11(2)7-5-4-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 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]thiepane is sourced from PubChem (CID 176603551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).