(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one

C18H22N2O3S — CID 912937

IUPAC(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one
SMILESCC(C)C[C@H]1C[C@](C)(C(=O)CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C18H22N2O3S/c1-11(2)8-12-9-18(3,23-16(12)22)15(21)10-24-17-19-13-6-4-5-7-14(13)20-17/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)/t12-,18+/m0/s1
InChIKeyZKFXBZCHWHGLSR-KPZWWZAWSA-N
MW346.45 g/mol
LogP3.59
Rot. Bonds6

About (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one

(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one (PubChem CID 912937) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one
PubChem CID912937
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one
SMILESCC(C)C[C@H]1C[C@](C)(C(=O)CSc2nc3ccccc3[nH]2)OC1=O
InChIInChI=1S/C18H22N2O3S/c1-11(2)8-12-9-18(3,23-16(12)22)15(21)10-24-17-19-13-6-4-5-7-14(13)20-17/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)/t12-,18+/m0/s1
InChIKeyZKFXBZCHWHGLSR-KPZWWZAWSA-N
XLogP3.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one?
The IUPAC name of (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one (CID 912937) is (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one?
The canonical SMILES for (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one is CC(C)C[C@H]1C[C@](C)(C(=O)CSc2nc3ccccc3[nH]2)OC1=O.
What is the InChIKey of (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one?
The InChIKey is ZKFXBZCHWHGLSR-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(2)8-12-9-18(3,23-16(12)22)15(21)10-24-17-19-13-6-4-5-7-14(13)20-17/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)/t12-,18+/m0/s1.
What are the key properties of (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one?
(3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one has a molecular weight of 346.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-methyl-3-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).