1-propan-2-yl-4-thiophen-3-ylazepan-4-ol

C13H21NOS — CID 65099457

IUPAC1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H21NOS/c1-11(2)14-7-3-5-13(15,6-8-14)12-4-9-16-10-12/h4,9-11,15H,3,5-8H2,1-2H3
InChIKeyOAPCOAQAORSCLT-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.83
Rot. Bonds2

About 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol

1-propan-2-yl-4-thiophen-3-ylazepan-4-ol (PubChem CID 65099457) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol.

Molecular Properties

Compound Name1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
PubChem CID65099457
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
SMILESCC(C)N1CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H21NOS/c1-11(2)14-7-3-5-13(15,6-8-14)12-4-9-16-10-12/h4,9-11,15H,3,5-8H2,1-2H3
InChIKeyOAPCOAQAORSCLT-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol?
The IUPAC name of 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol (CID 65099457) is 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol.
What is the SMILES notation for 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol?
The canonical SMILES for 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol is CC(C)N1CCCC(O)(c2ccsc2)CC1.
What is the InChIKey of 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol?
The InChIKey is OAPCOAQAORSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(2)14-7-3-5-13(15,6-8-14)12-4-9-16-10-12/h4,9-11,15H,3,5-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol?
1-propan-2-yl-4-thiophen-3-ylazepan-4-ol has a molecular weight of 239.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-thiophen-3-ylazepan-4-ol is sourced from PubChem (CID 65099457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).