5-methylidenecyclohex-2-ene-1-thione

C7H8S — CID 123673709

IUPAC5-methylidenecyclohex-2-ene-1-thione
SMILESC=C1CC=CC(=S)C1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2,4H,1,3,5H2
InChIKeyPQZYYHPYZCTGLV-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.26
Rot. Bonds

About 5-methylidenecyclohex-2-ene-1-thione

5-methylidenecyclohex-2-ene-1-thione (PubChem CID 123673709) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 5-methylidenecyclohex-2-ene-1-thione.

Molecular Properties

Compound Name5-methylidenecyclohex-2-ene-1-thione
PubChem CID123673709
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name5-methylidenecyclohex-2-ene-1-thione
SMILESC=C1CC=CC(=S)C1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2,4H,1,3,5H2
InChIKeyPQZYYHPYZCTGLV-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidenecyclohex-2-ene-1-thione?
The IUPAC name of 5-methylidenecyclohex-2-ene-1-thione (CID 123673709) is 5-methylidenecyclohex-2-ene-1-thione.
What is the SMILES notation for 5-methylidenecyclohex-2-ene-1-thione?
The canonical SMILES for 5-methylidenecyclohex-2-ene-1-thione is C=C1CC=CC(=S)C1.
What is the InChIKey of 5-methylidenecyclohex-2-ene-1-thione?
The InChIKey is PQZYYHPYZCTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2,4H,1,3,5H2.
What are the key properties of 5-methylidenecyclohex-2-ene-1-thione?
5-methylidenecyclohex-2-ene-1-thione has a molecular weight of 124.21 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenecyclohex-2-ene-1-thione is sourced from PubChem (CID 123673709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).