2-[3-[(E)-prop-1-enoxy]propyl]thiane

C11H20OS — CID 176604162

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1CCCCS1
InChIInChI=1S/C11H20OS/c1-2-8-12-9-5-7-11-6-3-4-10-13-11/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyHBHKBANQISMBPY-KRXBUXKQSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]thiane

2-[3-[(E)-prop-1-enoxy]propyl]thiane (PubChem CID 176604162) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]thiane.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]thiane
PubChem CID176604162
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1CCCCS1
InChIInChI=1S/C11H20OS/c1-2-8-12-9-5-7-11-6-3-4-10-13-11/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyHBHKBANQISMBPY-KRXBUXKQSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium
CID 88678111
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603498
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-(3-Ethenoxypropyl)thiane
CID 176603594
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-[2-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176604001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiane?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiane (CID 176604162) is 2-[3-[(E)-prop-1-enoxy]propyl]thiane.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]thiane?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]thiane is C/C=C/OCCCC1CCCCS1.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]thiane?
The InChIKey is HBHKBANQISMBPY-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-8-12-9-5-7-11-6-3-4-10-13-11/h2,8,11H,3-7,9-10H2,1H3/b8-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]thiane?
2-[3-[(E)-prop-1-enoxy]propyl]thiane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]thiane is sourced from PubChem (CID 176604162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).