3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine

C8H13NS — CID 162411129

IUPAC3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine
SMILES[H]/N=C1\CSC2CCCCC12
InChIInChI=1S/C8H13NS/c9-7-5-10-8-4-2-1-3-6(7)8/h6,8-9H,1-5H2/b9-7+
InChIKeyJOTNETVLVSRDLG-VQHVLOKHSA-N
MW155.27 g/mol
LogP2.31
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine

3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine (PubChem CID 162411129) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine
PubChem CID162411129
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine
SMILES[H]/N=C1\CSC2CCCCC12
InChIInChI=1S/C8H13NS/c9-7-5-10-8-4-2-1-3-6(7)8/h6,8-9H,1-5H2/b9-7+
InChIKeyJOTNETVLVSRDLG-VQHVLOKHSA-N
XLogP2.31
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3a,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3-imine
CID 143341086
(3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-imine
CID 92523978
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
CID 6424605
2-iminocyclohexan-1-amine
CID 23599757
bicyclo[4.2.0]octan-2-imine
CID 142909528
3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 90994195
2-iminocyclopentan-1-ol
CID 131743641
(1R,6S)-7-[(1S,6S)-7-bicyclo[4.1.0]heptanylidene]bicyclo[4.1.0]heptane
CID 98158448
(1S,6R)-7-[(1R,6R)-7-bicyclo[4.1.0]heptanylidene]bicyclo[4.1.0]heptane
CID 99134620
3-iminothiolan-2-amine
CID 140585741
(1R)-2-iminocyclohexane-1-carboxylic acid
CID 86316627
(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
CID 131859624

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine (CID 162411129) is 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine is [H]/N=C1\CSC2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine?
The InChIKey is JOTNETVLVSRDLG-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NS/c9-7-5-10-8-4-2-1-3-6(7)8/h6,8-9H,1-5H2/b9-7+.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine?
3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine has a molecular weight of 155.27 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-imine is sourced from PubChem (CID 162411129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).