(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine

C9H15NS2 — CID 92523978

IUPAC(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine
SMILES[H]/N=C1\S[C@H]2CCCCCC[C@H]2S1
InChIInChI=1S/C9H15NS2/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h7-8,10H,1-6H2/b10-9-/t7-,8+/m1/s1
InChIKeyBNADQSGHSXOPSJ-TWEHFBLQSA-N
MW201.36 g/mol
LogP3.49
Rot. Bonds

About (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine

(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine (PubChem CID 92523978) has the molecular formula C9H15NS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine.

Molecular Properties

Compound Name(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine
PubChem CID92523978
Molecular FormulaC9H15NS2
Molecular Weight201.36 g/mol
Exact Mass201.06
IUPAC Name(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine
SMILES[H]/N=C1\S[C@H]2CCCCCC[C@H]2S1
InChIInChI=1S/C9H15NS2/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h7-8,10H,1-6H2/b10-9-/t7-,8+/m1/s1
InChIKeyBNADQSGHSXOPSJ-TWEHFBLQSA-N
XLogP3.49
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine with MolForge

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Related Compounds

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CID 12920065
3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine
CID 162411129
5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-ene
CID 101396029
1,2,3a,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3-imine
CID 143341086
(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane
CID 130884921
2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine
CID 101396030
3-cyclohexyl-1,3-thiazolidin-2-imine
CID 167458153
(4aS,5aS,9aR,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707597
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595
(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 11913752
1-cyclooctylethanimine
CID 142132470
5-tert-butylthiolan-2-imine
CID 19799650

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine?
The IUPAC name of (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine (CID 92523978) is (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine.
What is the SMILES notation for (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine?
The canonical SMILES for (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine is [H]/N=C1\S[C@H]2CCCCCC[C@H]2S1.
What is the InChIKey of (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine?
The InChIKey is BNADQSGHSXOPSJ-TWEHFBLQSA-N. The full InChI is InChI=1S/C9H15NS2/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h7-8,10H,1-6H2/b10-9-/t7-,8+/m1/s1.
What are the key properties of (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine?
(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine has a molecular weight of 201.36 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine is sourced from PubChem (CID 92523978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).