(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H21ClN2S — CID 120660835

IUPAC(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCSc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C14H20N2S.ClH/c1-17-14-4-2-11(3-5-14)8-16-9-12-6-15-7-13(12)10-16;/h2-5,12-13,15H,6-10H2,1H3;1H/t12-,13+;
InChIKeyWNAKYOOAYPVJNT-OEEJBDNKSA-N
MW284.86 g/mol
LogP2.48
Rot. Bonds3

About (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660835) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660835
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCSc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C14H20N2S.ClH/c1-17-14-4-2-11(3-5-14)8-16-9-12-6-15-7-13(12)10-16;/h2-5,12-13,15H,6-10H2,1H3;1H/t12-,13+;
InChIKeyWNAKYOOAYPVJNT-OEEJBDNKSA-N
XLogP2.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042179
(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042242
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
CID 64618526
(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127279
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660916

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660835) is (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is CSc1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WNAKYOOAYPVJNT-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H20N2S.ClH/c1-17-14-4-2-11(3-5-14)8-16-9-12-6-15-7-13(12)10-16;/h2-5,12-13,15H,6-10H2,1H3;1H/t12-,13+;.
What are the key properties of (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 284.86 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).