1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol

C10H18OS — CID 170568184

IUPAC1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol
SMILESCC(C)C12CCC(C)(O1)C(S)C2
InChIInChI=1S/C10H18OS/c1-7(2)10-5-4-9(3,11-10)8(12)6-10/h7-8,12H,4-6H2,1-3H3
InChIKeyOWMUTCYVLUMUDL-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.65
Rot. Bonds1

About 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol

1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol (PubChem CID 170568184) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol
PubChem CID170568184
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol
SMILESCC(C)C12CCC(C)(O1)C(S)C2
InChIInChI=1S/C10H18OS/c1-7(2)10-5-4-9(3,11-10)8(12)6-10/h7-8,12H,4-6H2,1-3H3
InChIKeyOWMUTCYVLUMUDL-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol?
The IUPAC name of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol (CID 170568184) is 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol.
What is the SMILES notation for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol?
The canonical SMILES for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol is CC(C)C12CCC(C)(O1)C(S)C2.
What is the InChIKey of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol?
The InChIKey is OWMUTCYVLUMUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-7(2)10-5-4-9(3,11-10)8(12)6-10/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol?
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol has a molecular weight of 186.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol is sourced from PubChem (CID 170568184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).