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

C10H18OS — CID 176604060

IUPAC2-[[(E)-prop-1-enoxy]methyl]thiepane
SMILESC/C=C/OCC1CCCCCS1
InChIInChI=1S/C10H18OS/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,7,10H,3-6,8-9H2,1H3/b7-2+
InChIKeyRJSMNUPMFXWCMB-FARCUNLSSA-N
MW186.32 g/mol
LogP3.21
Rot. Bonds3

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

2-[[(E)-prop-1-enoxy]methyl]thiepane (PubChem CID 176604060) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]thiepane.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]thiepane
PubChem CID176604060
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]thiepane
SMILESC/C=C/OCC1CCCCCS1
InChIInChI=1S/C10H18OS/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,7,10H,3-6,8-9H2,1H3/b7-2+
InChIKeyRJSMNUPMFXWCMB-FARCUNLSSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.21
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-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603408
2-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603498
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
2-(2-Methylprop-1-enoxymethyl)thiepane
CID 176604063
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126
2-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176604162
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604270
2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176604275

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiepane?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiepane (CID 176604060) is 2-[[(E)-prop-1-enoxy]methyl]thiepane.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]thiepane?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]thiepane is C/C=C/OCC1CCCCCS1.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]thiepane?
The InChIKey is RJSMNUPMFXWCMB-FARCUNLSSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-7-11-9-10-6-4-3-5-8-12-10/h2,7,10H,3-6,8-9H2,1H3/b7-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]thiepane?
2-[[(E)-prop-1-enoxy]methyl]thiepane has a molecular weight of 186.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-prop-1-enoxy]methyl]thiepane is sourced from PubChem (CID 176604060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).