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

C11H18OS — CID 176603021

IUPAC2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OC(C)C1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-3-6-12-8(2)10-7-9-4-5-11(10)13-9/h3,6,8-11H,4-5,7H2,1-2H3/b6-3+
InChIKeyMLPJWXXYUJDFSA-ZZXKWVIFSA-N
MW198.33 g/mol
LogP3.21
Rot. Bonds3

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

2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603021) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603021
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OC(C)C1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-3-6-12-8(2)10-7-9-4-5-11(10)13-9/h3,6,8-11H,4-5,7H2,1-2H3/b6-3+
InChIKeyMLPJWXXYUJDFSA-ZZXKWVIFSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.21
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-[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-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-[1-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
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-[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
2-(3-Ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
CID 176603995
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604069
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176604862
2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176604884

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603021) is 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OC(C)C1CC2CCC1S2.
What is the InChIKey of 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is MLPJWXXYUJDFSA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-6-12-8(2)10-7-9-4-5-11(10)13-9/h3,6,8-11H,4-5,7H2,1-2H3/b6-3+.
What are the key properties of 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 198.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).