2-bicyclo[2.2.1]hept-5-enylmethanethiol

C8H12S — CID 12792735

IUPAC2-bicyclo[2.2.1]hept-5-enylmethanethiol
SMILESSCC1CC2C=CC1C2
InChIInChI=1S/C8H12S/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyGSHBELPFKVPNBJ-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.13
Rot. Bonds1

About 2-bicyclo[2.2.1]hept-5-enylmethanethiol

2-bicyclo[2.2.1]hept-5-enylmethanethiol (PubChem CID 12792735) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethanethiol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethanethiol
PubChem CID12792735
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethanethiol
SMILESSCC1CC2C=CC1C2
InChIInChI=1S/C8H12S/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyGSHBELPFKVPNBJ-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.13
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 2-bicyclo[2.2.1]hept-5-enylmethanethiol?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethanethiol (CID 12792735) is 2-bicyclo[2.2.1]hept-5-enylmethanethiol.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethanethiol?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethanethiol is SCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethanethiol?
The InChIKey is GSHBELPFKVPNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethanethiol?
2-bicyclo[2.2.1]hept-5-enylmethanethiol has a molecular weight of 140.25 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethanethiol is sourced from PubChem (CID 12792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).