methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate

C16H20N2O2S — CID 41088460

IUPACmethyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyQSBXHRIPCWZFRZ-ZIAGYGMSSA-N
MW304.42 g/mol
LogP2.98
Rot. Bonds3

About methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 41088460) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID41088460
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyQSBXHRIPCWZFRZ-ZIAGYGMSSA-N
XLogP2.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate (CID 41088460) is methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1.
What is the InChIKey of methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is QSBXHRIPCWZFRZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 304.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 41088460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).