1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol

C12H19NO2S — CID 166931716

IUPAC1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol
SMILESCCCOCC(O)CSC1=CCC=CC=N1
InChIInChI=1S/C12H19NO2S/c1-2-8-15-9-11(14)10-16-12-6-4-3-5-7-13-12/h3,5-7,11,14H,2,4,8-10H2,1H3
InChIKeyBZZOAOQAFAKWFC-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.38
Rot. Bonds7

About 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol

1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol (PubChem CID 166931716) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol.

Molecular Properties

Compound Name1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol
PubChem CID166931716
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol
SMILESCCCOCC(O)CSC1=CCC=CC=N1
InChIInChI=1S/C12H19NO2S/c1-2-8-15-9-11(14)10-16-12-6-4-3-5-7-13-12/h3,5-7,11,14H,2,4,8-10H2,1H3
InChIKeyBZZOAOQAFAKWFC-UHFFFAOYSA-N
XLogP2.38
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol?
The IUPAC name of 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol (CID 166931716) is 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol.
What is the SMILES notation for 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol?
The canonical SMILES for 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol is CCCOCC(O)CSC1=CCC=CC=N1.
What is the InChIKey of 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol?
The InChIKey is BZZOAOQAFAKWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-8-15-9-11(14)10-16-12-6-4-3-5-7-13-12/h3,5-7,11,14H,2,4,8-10H2,1H3.
What are the key properties of 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol?
1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol is sourced from PubChem (CID 166931716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).