3aH-pentalene-1-thione

C8H6S — CID 91035875

IUPAC3aH-pentalene-1-thione
SMILESS=C1C=CC2C=CC=C12
InChIInChI=1S/C8H6S/c9-8-5-4-6-2-1-3-7(6)8/h1-6H
InChIKeyNLNNJTFUHGSFQY-UHFFFAOYSA-N
MW134.20 g/mol
LogP2.04
Rot. Bonds

About 3aH-pentalene-1-thione

3aH-pentalene-1-thione (PubChem CID 91035875) has the molecular formula C8H6S and a molecular weight of 134.20 g/mol. Its IUPAC name is 3aH-pentalene-1-thione.

Molecular Properties

Compound Name3aH-pentalene-1-thione
PubChem CID91035875
Molecular FormulaC8H6S
Molecular Weight134.20 g/mol
Exact Mass134.02
IUPAC Name3aH-pentalene-1-thione
SMILESS=C1C=CC2C=CC=C12
InChIInChI=1S/C8H6S/c9-8-5-4-6-2-1-3-7(6)8/h1-6H
InChIKeyNLNNJTFUHGSFQY-UHFFFAOYSA-N
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aR)-3aH-cyclopenta[e]azulene
CID 101361371
7-(4-cyclopropylcyclobuta-1,3-dien-1-yl)-3-fluorocyclohepta-1,3,5-triene
CID 139449371
(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione
CID 98553988
5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,12,15-heptaen-6-one
CID 57220812
1H-benzo[7]annulene-1-carboxylic acid
CID 140604884
5-methyl-3aH-cyclopenta[a]naphthalene
CID 20785931
tricyclo[5.2.1.04,10]deca-1(10),2,5,8-tetraene
CID 13484330
7aH-cyclopenta[c]pyridine
CID 56972347
5-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142275224
5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 142196065
cobalt;1-cyclopenta-1,3-dien-1-yl-5-methylcyclopenta-1,3-diene
CID 174568415
7,7a-dihydroinden-4-one
CID 142717296

Frequently Asked Questions

What is the IUPAC name of 3aH-pentalene-1-thione?
The IUPAC name of 3aH-pentalene-1-thione (CID 91035875) is 3aH-pentalene-1-thione.
What is the SMILES notation for 3aH-pentalene-1-thione?
The canonical SMILES for 3aH-pentalene-1-thione is S=C1C=CC2C=CC=C12.
What is the InChIKey of 3aH-pentalene-1-thione?
The InChIKey is NLNNJTFUHGSFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S/c9-8-5-4-6-2-1-3-7(6)8/h1-6H.
What are the key properties of 3aH-pentalene-1-thione?
3aH-pentalene-1-thione has a molecular weight of 134.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-pentalene-1-thione is sourced from PubChem (CID 91035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).