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

C12H20OS — CID 176604862

IUPAC2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCC1(C)CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-3-7-13-8-6-12(2)9-10-4-5-11(12)14-10/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyRUZVDBSKMOBEAN-XVNBXDOJSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds4

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

2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176604862) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176604862
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCC1(C)CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-3-7-13-8-6-12(2)9-10-4-5-11(12)14-10/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyRUZVDBSKMOBEAN-XVNBXDOJSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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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-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
2-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603021
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603089
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603133
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-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
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-(Cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603511

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176604862) is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OCCC1(C)CC2CCC1S2.
What is the InChIKey of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is RUZVDBSKMOBEAN-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H20OS/c1-3-7-13-8-6-12(2)9-10-4-5-11(12)14-10/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 212.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176604862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).