(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole

C14H25NS — CID 158691201

IUPAC(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESC=C1C[C@@H]2CSC(CCCCC(C)C)[C@@H]2N1
InChIInChI=1S/C14H25NS/c1-10(2)6-4-5-7-13-14-12(9-16-13)8-11(3)15-14/h10,12-15H,3-9H2,1-2H3/t12-,13?,14-/m1/s1
InChIKeyDMQXQXMATWRXTQ-WYAMFQBQSA-N
MW239.43 g/mol
LogP3.81
Rot. Bonds5

About (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole

(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (PubChem CID 158691201) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
PubChem CID158691201
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESC=C1C[C@@H]2CSC(CCCCC(C)C)[C@@H]2N1
InChIInChI=1S/C14H25NS/c1-10(2)6-4-5-7-13-14-12(9-16-13)8-11(3)15-14/h10,12-15H,3-9H2,1-2H3/t12-,13?,14-/m1/s1
InChIKeyDMQXQXMATWRXTQ-WYAMFQBQSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 59863945
6-Methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 132264029
2-Methylidene-4-(6-methyl-5-methylideneheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 144977799
4-Tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 148648462
5-Methylidene-3-propan-2-yl-2,3,3a,4,6,6a-hexahydrothieno[2,3-b]pyrrole
CID 158881410
2-Methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 159277970
4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene
CID 159760529
(3aS,4S,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;ethane
CID 160463751
(3aS,4S,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 160463752
3-methyl-N-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pent-1-en-2-yl]heptan-1-amine
CID 170089543
N-ethyl-3-methylidene-1-(thiolan-3-yl)pentan-1-amine
CID 105163966
3-methylidene-N-propyl-1-(thiolan-3-yl)pentan-1-amine
CID 105163977

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The IUPAC name of (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (CID 158691201) is (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole is C=C1C[C@@H]2CSC(CCCCC(C)C)[C@@H]2N1.
What is the InChIKey of (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The InChIKey is DMQXQXMATWRXTQ-WYAMFQBQSA-N. The full InChI is InChI=1S/C14H25NS/c1-10(2)6-4-5-7-13-14-12(9-16-13)8-11(3)15-14/h10,12-15H,3-9H2,1-2H3/t12-,13?,14-/m1/s1.
What are the key properties of (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole has a molecular weight of 239.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole is sourced from PubChem (CID 158691201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).