2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane

C10H16OS — CID 176605005

IUPAC2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCC1CC2CCC1S2
InChIInChI=1S/C10H16OS/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h2,5,8-10H,3-4,6-7H2,1H3/b5-2+
InChIKeyYOKMQGIOFKGHNF-GORDUTHDSA-N
MW184.30 g/mol
LogP2.82
Rot. Bonds3

About 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane

2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176605005) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176605005
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCC1CC2CCC1S2
InChIInChI=1S/C10H16OS/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h2,5,8-10H,3-4,6-7H2,1H3/b5-2+
InChIKeyYOKMQGIOFKGHNF-GORDUTHDSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
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'}

Analyze 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176602922
2-(2-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603021
2-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-(Ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
2-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
2-(Ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603528
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603640
2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603701
2-(1-Ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603821

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane (CID 176605005) is 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OCC1CC2CCC1S2.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is YOKMQGIOFKGHNF-GORDUTHDSA-N. The full InChI is InChI=1S/C10H16OS/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h2,5,8-10H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 184.30 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]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176605005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).