1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride

C14H18Cl2N2OS — CID 120657138

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1ccccc1Cl)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17ClN2OS.ClH/c15-12-3-1-2-4-13(12)19-9-14(18)17-7-10-5-16-6-11(10)8-17;/h1-4,10-11,16H,5-9H2;1H/t10-,11+;
InChIKeyGGIRDRLSLDBXPC-NJJJQDLFSA-N
MW333.28 g/mol
LogP2.53
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride (PubChem CID 120657138) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
PubChem CID120657138
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1ccccc1Cl)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17ClN2OS.ClH/c15-12-3-1-2-4-13(12)19-9-14(18)17-7-10-5-16-6-11(10)8-17;/h1-4,10-11,16H,5-9H2;1H/t10-,11+;
InChIKeyGGIRDRLSLDBXPC-NJJJQDLFSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride with MolForge

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Related Compounds

2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120659643
2-(2-chlorophenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544896
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
CID 66212765
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone
CID 97342694
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride (CID 120657138) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride is Cl.O=C(CSc1ccccc1Cl)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride?
The InChIKey is GGIRDRLSLDBXPC-NJJJQDLFSA-N. The full InChI is InChI=1S/C14H17ClN2OS.ClH/c15-12-3-1-2-4-13(12)19-9-14(18)17-7-10-5-16-6-11(10)8-17;/h1-4,10-11,16H,5-9H2;1H/t10-,11+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride has a molecular weight of 333.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 120657138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).