2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole

C12H16N2S — CID 886868

IUPAC2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCC[C@H](C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-3-9(2)15-8-12-13-10-6-4-5-7-11(10)14-12/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyRRYWOQQYUUCKJK-VIFPVBQESA-N
MW220.34 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole

2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 886868) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID886868
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCC[C@H](C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-3-9(2)15-8-12-13-10-6-4-5-7-11(10)14-12/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyRRYWOQQYUUCKJK-VIFPVBQESA-N
XLogP3.59
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-docosyl-1H-benzimidazole
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N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
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2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
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2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
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(1R)-1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915286
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
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CID 139610484

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole (CID 886868) is 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole is CC[C@H](C)SCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is RRYWOQQYUUCKJK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-9(2)15-8-12-13-10-6-4-5-7-11(10)14-12/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 220.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 886868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).