2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane

C12H20OS — CID 176603701

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCCC1CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-2-7-13-8-3-4-10-9-11-5-6-12(10)14-11/h2,7,10-12H,3-6,8-9H2,1H3/b7-2+
InChIKeyGZZQQSLNPGUVHT-FARCUNLSSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane

2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603701) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603701
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCCC1CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-2-7-13-8-3-4-10-9-11-5-6-12(10)14-11/h2,7,10-12H,3-6,8-9H2,1H3/b7-2+
InChIKeyGZZQQSLNPGUVHT-FARCUNLSSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
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'}

Analyze 2-[3-[(E)-prop-1-enoxy]propyl]-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-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-[2-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603458
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-(1-Ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603821
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane (CID 176603701) is 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OCCCC1CC2CCC1S2.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is GZZQQSLNPGUVHT-FARCUNLSSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-7-13-8-3-4-10-9-11-5-6-12(10)14-11/h2,7,10-12H,3-6,8-9H2,1H3/b7-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 212.36 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]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).