6-methylbicyclo[2.2.1]hept-2-ene-1-thiol

C8H12S — CID 139905425

IUPAC6-methylbicyclo[2.2.1]hept-2-ene-1-thiol
SMILESCC1CC2C=CC1(S)C2
InChIInChI=1S/C8H12S/c1-6-4-7-2-3-8(6,9)5-7/h2-3,6-7,9H,4-5H2,1H3
InChIKeyKBRPJOWABYWQJJ-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.27
Rot. Bonds

About 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol

6-methylbicyclo[2.2.1]hept-2-ene-1-thiol (PubChem CID 139905425) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol.

Molecular Properties

Compound Name6-methylbicyclo[2.2.1]hept-2-ene-1-thiol
PubChem CID139905425
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name6-methylbicyclo[2.2.1]hept-2-ene-1-thiol
SMILESCC1CC2C=CC1(S)C2
InChIInChI=1S/C8H12S/c1-6-4-7-2-3-8(6,9)5-7/h2-3,6-7,9H,4-5H2,1H3
InChIKeyKBRPJOWABYWQJJ-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol?
The IUPAC name of 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol (CID 139905425) is 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol.
What is the SMILES notation for 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol?
The canonical SMILES for 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol is CC1CC2C=CC1(S)C2.
What is the InChIKey of 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol?
The InChIKey is KBRPJOWABYWQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-6-4-7-2-3-8(6,9)5-7/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol?
6-methylbicyclo[2.2.1]hept-2-ene-1-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylbicyclo[2.2.1]hept-2-ene-1-thiol is sourced from PubChem (CID 139905425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).