1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione

C9H14OS — CID 14870038

IUPAC1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione
SMILESS=C1OCC2CCCCCC12
InChIInChI=1S/C9H14OS/c11-9-8-5-3-1-2-4-7(8)6-10-9/h7-8H,1-6H2
InChIKeySRTUELTXYOIOAR-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.54
Rot. Bonds

About 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione

1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione (PubChem CID 14870038) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione.

Molecular Properties

Compound Name1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione
PubChem CID14870038
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione
SMILESS=C1OCC2CCCCCC12
InChIInChI=1S/C9H14OS/c11-9-8-5-3-1-2-4-7(8)6-10-9/h7-8H,1-6H2
InChIKeySRTUELTXYOIOAR-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione
CID 102004015
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
CID 131144176
cyclononylcycloicosane
CID 123187062
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
4-cyclopentyloxolan-2-one
CID 12664736
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(1R,7R)-4-oxabicyclo[5.5.0]dodecane-2,5-dione
CID 11287061
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
azane;cyclohexylcyclohexane
CID 66583255
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261

Frequently Asked Questions

What is the IUPAC name of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione?
The IUPAC name of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione (CID 14870038) is 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione.
What is the SMILES notation for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione?
The canonical SMILES for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione is S=C1OCC2CCCCCC12.
What is the InChIKey of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione?
The InChIKey is SRTUELTXYOIOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c11-9-8-5-3-1-2-4-7(8)6-10-9/h7-8H,1-6H2.
What are the key properties of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione?
1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione has a molecular weight of 170.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione is sourced from PubChem (CID 14870038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).