1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol

C13H21NOS — CID 79992364

IUPAC1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol
SMILESCCN1CCCC(O)(c2sccc2C)CC1
InChIInChI=1S/C13H21NOS/c1-3-14-8-4-6-13(15,7-9-14)12-11(2)5-10-16-12/h5,10,15H,3-4,6-9H2,1-2H3
InChIKeyGGPNVQDLNVKUGS-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.75
Rot. Bonds2

About 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol

1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol (PubChem CID 79992364) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol
PubChem CID79992364
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol
SMILESCCN1CCCC(O)(c2sccc2C)CC1
InChIInChI=1S/C13H21NOS/c1-3-14-8-4-6-13(15,7-9-14)12-11(2)5-10-16-12/h5,10,15H,3-4,6-9H2,1-2H3
InChIKeyGGPNVQDLNVKUGS-UHFFFAOYSA-N
XLogP2.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol?
The IUPAC name of 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol (CID 79992364) is 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol?
The canonical SMILES for 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol is CCN1CCCC(O)(c2sccc2C)CC1.
What is the InChIKey of 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol?
The InChIKey is GGPNVQDLNVKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-14-8-4-6-13(15,7-9-14)12-11(2)5-10-16-12/h5,10,15H,3-4,6-9H2,1-2H3.
What are the key properties of 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol?
1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol has a molecular weight of 239.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-methylthiophen-2-yl)azepan-4-ol is sourced from PubChem (CID 79992364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).