(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole

C14H17NS — CID 101163771

IUPAC(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole
SMILESCSc1ccccc1C1=N[C@@H]2CCC[C@@H]2C1
InChIInChI=1S/C14H17NS/c1-16-14-8-3-2-6-11(14)13-9-10-5-4-7-12(10)15-13/h2-3,6,8,10,12H,4-5,7,9H2,1H3/t10-,12-/m1/s1
InChIKeyKZJPTCFXMPNDDT-ZYHUDNBSSA-N
MW231.36 g/mol
LogP3.77
Rot. Bonds2

About (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole

(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole (PubChem CID 101163771) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole
PubChem CID101163771
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole
SMILESCSc1ccccc1C1=N[C@@H]2CCC[C@@H]2C1
InChIInChI=1S/C14H17NS/c1-16-14-8-3-2-6-11(14)13-9-10-5-4-7-12(10)15-13/h2-3,6,8,10,12H,4-5,7,9H2,1H3/t10-,12-/m1/s1
InChIKeyKZJPTCFXMPNDDT-ZYHUDNBSSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole?
The IUPAC name of (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole (CID 101163771) is (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole?
The canonical SMILES for (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole is CSc1ccccc1C1=N[C@@H]2CCC[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole?
The InChIKey is KZJPTCFXMPNDDT-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17NS/c1-16-14-8-3-2-6-11(14)13-9-10-5-4-7-12(10)15-13/h2-3,6,8,10,12H,4-5,7,9H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole?
(3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole has a molecular weight of 231.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-methylsulfanylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole is sourced from PubChem (CID 101163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).