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

C9H16OS — CID 176603141

IUPAC2-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCCCS1
InChIInChI=1S/C9H16OS/c1-2-6-10-8-9-5-3-4-7-11-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeySDEMVPDTZQEFFI-QHHAFSJGSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds3

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

2-[[(E)-prop-1-enoxy]methyl]thiane (PubChem CID 176603141) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]thiane
PubChem CID176603141
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCCCS1
InChIInChI=1S/C9H16OS/c1-2-6-10-8-9-5-3-4-7-11-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeySDEMVPDTZQEFFI-QHHAFSJGSA-N
XLogP2.82
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 ≤ 52.82
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

1-[(Z)-3-methylsulfanylprop-1-enoxy]pentane
CID 88643488
1-(3-Methylsulfanylprop-1-enoxy)pentane
CID 88643491
2-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
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-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
2-[1-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603666

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiane?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiane (CID 176603141) is 2-[[(E)-prop-1-enoxy]methyl]thiane.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]thiane?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]thiane is C/C=C/OCC1CCCCS1.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]thiane?
The InChIKey is SDEMVPDTZQEFFI-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-6-10-8-9-5-3-4-7-11-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]thiane?
2-[[(E)-prop-1-enoxy]methyl]thiane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 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]thiane is sourced from PubChem (CID 176603141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).