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

C9H16OS — CID 176604101

IUPAC3-[1-[(E)-prop-1-enoxy]ethyl]thiolane
SMILESC/C=C/OC(C)C1CCSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-8(2)9-4-6-11-7-9/h3,5,8-9H,4,6-7H2,1-2H3/b5-3+
InChIKeySETGHEOHFMOGDQ-HWKANZROSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

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

3-[1-[(E)-prop-1-enoxy]ethyl]thiolane (PubChem CID 176604101) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane.

Molecular Properties

Compound Name3-[1-[(E)-prop-1-enoxy]ethyl]thiolane
PubChem CID176604101
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-[1-[(E)-prop-1-enoxy]ethyl]thiolane
SMILESC/C=C/OC(C)C1CCSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-8(2)9-4-6-11-7-9/h3,5,8-9H,4,6-7H2,1-2H3/b5-3+
InChIKeySETGHEOHFMOGDQ-HWKANZROSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.68
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-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603474
3-[2-(2-Methylprop-1-enoxy)ethyl]thiolane
CID 176603533
4-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603541
3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603696
3-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603744
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176603814
3-[1-(2-Methylprop-1-enoxy)ethyl]thiolane
CID 176603869
2-[1-[(E)-prop-1-enoxy]ethyl]thiolane
CID 176604014
3-[1-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604088
4-[[(E)-prop-1-enoxy]methyl]thiane
CID 176604235
4-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176604450

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane?
The IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane (CID 176604101) is 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane.
What is the SMILES notation for 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane?
The canonical SMILES for 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane is C/C=C/OC(C)C1CCSC1.
What is the InChIKey of 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane?
The InChIKey is SETGHEOHFMOGDQ-HWKANZROSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-10-8(2)9-4-6-11-7-9/h3,5,8-9H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of 3-[1-[(E)-prop-1-enoxy]ethyl]thiolane?
3-[1-[(E)-prop-1-enoxy]ethyl]thiolane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 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]thiolane is sourced from PubChem (CID 176604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).