3-[1-[(E)-prop-1-enoxy]ethyl]thiane

C10H18OS — CID 176603744

IUPAC3-[1-[(E)-prop-1-enoxy]ethyl]thiane
SMILESC/C=C/OC(C)C1CCCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-9(2)10-5-4-7-12-8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyWULLKVIYQGAJSC-ZZXKWVIFSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds3

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

3-[1-[(E)-prop-1-enoxy]ethyl]thiane (PubChem CID 176603744) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-[1-[(E)-prop-1-enoxy]ethyl]thiane.

Molecular Properties

Compound Name3-[1-[(E)-prop-1-enoxy]ethyl]thiane
PubChem CID176603744
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-[1-[(E)-prop-1-enoxy]ethyl]thiane
SMILESC/C=C/OC(C)C1CCCSC1
InChIInChI=1S/C10H18OS/c1-3-6-11-9(2)10-5-4-7-12-8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyWULLKVIYQGAJSC-ZZXKWVIFSA-N
XLogP3.07
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 ≤ 53.07
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

3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603498
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
4-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603541
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]thiane 1-oxide
CID 176603665
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603668
4-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603750

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiane?
The IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiane (CID 176603744) is 3-[1-[(E)-prop-1-enoxy]ethyl]thiane.
What is the SMILES notation for 3-[1-[(E)-prop-1-enoxy]ethyl]thiane?
The canonical SMILES for 3-[1-[(E)-prop-1-enoxy]ethyl]thiane is C/C=C/OC(C)C1CCCSC1.
What is the InChIKey of 3-[1-[(E)-prop-1-enoxy]ethyl]thiane?
The InChIKey is WULLKVIYQGAJSC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-6-11-9(2)10-5-4-7-12-8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/b6-3+.
What are the key properties of 3-[1-[(E)-prop-1-enoxy]ethyl]thiane?
3-[1-[(E)-prop-1-enoxy]ethyl]thiane has a molecular weight of 186.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-prop-1-enoxy]ethyl]thiane is sourced from PubChem (CID 176603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).