1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine

C16H25NOS — CID 77090707

IUPAC1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2ccc(C3CCCCC3)s2)C1
InChIInChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3
InChIKeyWJQNDPXHCOVKHE-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.02
Rot. Bonds4

About 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine

1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine (PubChem CID 77090707) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
PubChem CID77090707
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2ccc(C3CCCCC3)s2)C1
InChIInChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3
InChIKeyWJQNDPXHCOVKHE-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine (CID 77090707) is 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine is COC1CCN(Cc2ccc(C3CCCCC3)s2)C1.
What is the InChIKey of 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
The InChIKey is WJQNDPXHCOVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-18-14-9-10-17(11-14)12-15-7-8-16(19-15)13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3.
What are the key properties of 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine?
1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine has a molecular weight of 279.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 77090707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).