2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole

C12H15N3OS — CID 97166285

IUPAC2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESO=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3OS/c16-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)15-12/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-,17-/m0/s1
InChIKeyKRFCPNBDRZEBFB-XYZCENFISA-N
MW249.34 g/mol
LogP1.42
Rot. Bonds3

About 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole

2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole (PubChem CID 97166285) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole
PubChem CID97166285
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESO=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3OS/c16-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)15-12/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-,17-/m0/s1
InChIKeyKRFCPNBDRZEBFB-XYZCENFISA-N
XLogP1.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-[[(2S)-pyrrolidin-2-yl]methylsulfonyl]-1H-benzimidazole
CID 97165961
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]quinoxaline
CID 97166212
N-cyclohexyl-1H-benzimidazole-2-sulfinamide
CID 156779597
2-bromo-6-(pyrrolidin-2-ylmethylsulfinyl)pyridine
CID 71636432
N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-1H-benzimidazol-2-amine
CID 106600093
2-bromo-6-(pyrrolidin-2-ylmethylsulfinyl)pyridine;hydrochloride
CID 71636431
N-(piperidin-2-ylmethyl)-1H-benzimidazol-2-amine;hydrochloride
CID 71636788
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]pyridine
CID 97166204
2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
CID 65457696
1H-benzimidazole-2-sulfinate
CID 23000784

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole (CID 97166285) is 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole is O=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is KRFCPNBDRZEBFB-XYZCENFISA-N. The full InChI is InChI=1S/C12H15N3OS/c16-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)15-12/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-,17-/m0/s1.
What are the key properties of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole?
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 249.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 97166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).