2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane

C14H22OS — CID 176603511

IUPAC2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1(COC=C2CCCC2)CC2CCC1S2
InChIInChI=1S/C14H22OS/c1-14(8-12-6-7-13(14)16-12)10-15-9-11-4-2-3-5-11/h9,12-13H,2-8,10H2,1H3
InChIKeyMQHQZUFWOVHGOC-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.14
Rot. Bonds3

About 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane

2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603511) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
PubChem CID176603511
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1(COC=C2CCCC2)CC2CCC1S2
InChIInChI=1S/C14H22OS/c1-14(8-12-6-7-13(14)16-12)10-15-9-11-4-2-3-5-11/h9,12-13H,2-8,10H2,1H3
InChIKeyMQHQZUFWOVHGOC-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.14
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-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
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-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
2-Methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603640
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiolane
CID 176603717
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603945
2-(Cyclopentylidenemethoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604002

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane (CID 176603511) is 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane is CC1(COC=C2CCCC2)CC2CCC1S2.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is MQHQZUFWOVHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-14(8-12-6-7-13(14)16-12)10-15-9-11-4-2-3-5-11/h9,12-13H,2-8,10H2,1H3.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane?
2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 238.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).