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

C14H24OS — CID 176605088

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCCC1(CC)CC2CCC1S2
InChIInChI=1S/C14H24OS/c1-3-9-15-10-5-8-14(4-2)11-12-6-7-13(14)16-12/h3,9,12-13H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyIURMPFCIZOSMRB-YCRREMRBSA-N
MW240.41 g/mol
LogP4.38
Rot. Bonds6

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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176605088) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176605088
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCCC1(CC)CC2CCC1S2
InChIInChI=1S/C14H24OS/c1-3-9-15-10-5-8-14(4-2)11-12-6-7-13(14)16-12/h3,9,12-13H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyIURMPFCIZOSMRB-YCRREMRBSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.38
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-(3-ethenoxypropyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603943
2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604069
1-[(Z)-prop-1-enoxy]-4-[(E)-prop-1-enoxy]butane
CID 131862355
1,10-bis(prop-1-enoxy)decane
CID 54271291
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-[3-[(E)-prop-1-enoxy]propyl]thiirane
CID 176604691
1-prop-1-enoxydecane
CID 54116737
2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-(ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
4-methyl-4-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176604323

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane (CID 176605088) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OCCCC1(CC)CC2CCC1S2.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is IURMPFCIZOSMRB-YCRREMRBSA-N. The full InChI is InChI=1S/C14H24OS/c1-3-9-15-10-5-8-14(4-2)11-12-6-7-13(14)16-12/h3,9,12-13H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 240.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176605088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).