(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol

C7H10S — CID 101005363

IUPAC(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol
SMILESSC1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C7H10S/c8-7-5-1-2-6(7)4-3-5/h1-2,5-8H,3-4H2/t5-,6+,7?
InChIKeyPIDKEDYENTVOEZ-MEKDEQNOSA-N
MW126.22 g/mol
LogP1.88
Rot. Bonds

About (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol

(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol (PubChem CID 101005363) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol.

Molecular Properties

Compound Name(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol
PubChem CID101005363
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol
SMILESSC1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C7H10S/c8-7-5-1-2-6(7)4-3-5/h1-2,5-8H,3-4H2/t5-,6+,7?
InChIKeyPIDKEDYENTVOEZ-MEKDEQNOSA-N
XLogP1.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.88
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 (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol?
The IUPAC name of (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol (CID 101005363) is (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol.
What is the SMILES notation for (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol?
The canonical SMILES for (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol is SC1[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol?
The InChIKey is PIDKEDYENTVOEZ-MEKDEQNOSA-N. The full InChI is InChI=1S/C7H10S/c8-7-5-1-2-6(7)4-3-5/h1-2,5-8H,3-4H2/t5-,6+,7?.
What are the key properties of (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol?
(1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol has a molecular weight of 126.22 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-bicyclo[2.2.1]hept-2-ene-7-thiol is sourced from PubChem (CID 101005363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).