[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate

C19H26N2O2S — CID 6541184

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N2O2S/c1-12(2)14-9-8-13(3)10-17(14)23-18(22)11-24-19-20-15-6-4-5-7-16(15)21-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,20,21)/t13-,14+,17+/m1/s1
InChIKeyBCPPWLRDMJKZJD-KEYYUXOJSA-N
MW346.50 g/mol
LogP4.66
Rot. Bonds5

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate (PubChem CID 6541184) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
PubChem CID6541184
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N2O2S/c1-12(2)14-9-8-13(3)10-17(14)23-18(22)11-24-19-20-15-6-4-5-7-16(15)21-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,20,21)/t13-,14+,17+/m1/s1
InChIKeyBCPPWLRDMJKZJD-KEYYUXOJSA-N
XLogP4.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate (CID 6541184) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The InChIKey is BCPPWLRDMJKZJD-KEYYUXOJSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-12(2)14-9-8-13(3)10-17(14)23-18(22)11-24-19-20-15-6-4-5-7-16(15)21-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,20,21)/t13-,14+,17+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate has a molecular weight of 346.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 6541184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).