bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione

C15H22S3 — CID 87474944

IUPACbis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione
SMILESS=C(SC1CC2CCC1C2)SC1CC2CCC1C2
InChIInChI=1S/C15H22S3/c16-15(17-13-7-9-1-3-11(13)5-9)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2
InChIKeyFKCAPXLLLYLRPB-UHFFFAOYSA-N
MW298.54 g/mol
LogP5.11
Rot. Bonds2

About bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione

bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione (PubChem CID 87474944) has the molecular formula C15H22S3 and a molecular weight of 298.54 g/mol. Its IUPAC name is bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione.

Molecular Properties

Compound Namebis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione
PubChem CID87474944
Molecular FormulaC15H22S3
Molecular Weight298.54 g/mol
Exact Mass298.09
IUPAC Namebis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione
SMILESS=C(SC1CC2CCC1C2)SC1CC2CCC1C2
InChIInChI=1S/C15H22S3/c16-15(17-13-7-9-1-3-11(13)5-9)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2
InChIKeyFKCAPXLLLYLRPB-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitrososulfanylbicyclo[2.2.1]heptane
CID 162522476
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
CID 130494260
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropan-1-ol
CID 130708735
2-bicyclo[2.2.1]heptanyl-(2-bicyclo[2.2.1]heptanylsulfanyl)-sulfanyl-sulfanylidene-λ5-phosphane
CID 87476097
1-(2-bicyclo[2.2.1]heptanylsulfanyl)propane-2-sulfonate
CID 156663628
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162622927
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150

Frequently Asked Questions

What is the IUPAC name of bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione?
The IUPAC name of bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione (CID 87474944) is bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione.
What is the SMILES notation for bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione?
The canonical SMILES for bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione is S=C(SC1CC2CCC1C2)SC1CC2CCC1C2.
What is the InChIKey of bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione?
The InChIKey is FKCAPXLLLYLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S3/c16-15(17-13-7-9-1-3-11(13)5-9)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2.
What are the key properties of bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione?
bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione has a molecular weight of 298.54 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bicyclo[2.2.1]heptanylsulfanyl)methanethione is sourced from PubChem (CID 87474944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).