(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine

C11H15NS — CID 156555710

IUPAC(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine
SMILESC/N=C1\CS[C@]2(C)C=CC=C(C)[C@@H]12
InChIInChI=1S/C11H15NS/c1-8-5-4-6-11(2)10(8)9(12-3)7-13-11/h4-6,10H,7H2,1-3H3/b12-9+/t10-,11+/m0/s1
InChIKeyNDQVYYVEOWUDBN-OTLCKXBVSA-N
MW193.31 g/mol
LogP2.69
Rot. Bonds

About (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine

(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine (PubChem CID 156555710) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine.

Molecular Properties

Compound Name(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine
PubChem CID156555710
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine
SMILESC/N=C1\CS[C@]2(C)C=CC=C(C)[C@@H]12
InChIInChI=1S/C11H15NS/c1-8-5-4-6-11(2)10(8)9(12-3)7-13-11/h4-6,10H,7H2,1-3H3/b12-9+/t10-,11+/m0/s1
InChIKeyNDQVYYVEOWUDBN-OTLCKXBVSA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine?
The IUPAC name of (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine (CID 156555710) is (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine.
What is the SMILES notation for (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine?
The canonical SMILES for (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine is C/N=C1\CS[C@]2(C)C=CC=C(C)[C@@H]12.
What is the InChIKey of (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine?
The InChIKey is NDQVYYVEOWUDBN-OTLCKXBVSA-N. The full InChI is InChI=1S/C11H15NS/c1-8-5-4-6-11(2)10(8)9(12-3)7-13-11/h4-6,10H,7H2,1-3H3/b12-9+/t10-,11+/m0/s1.
What are the key properties of (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine?
(3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine has a molecular weight of 193.31 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,4,7a-trimethyl-3aH-1-benzothiophen-3-imine is sourced from PubChem (CID 156555710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).