(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol

C15H17NO2S — CID 89384402

IUPAC(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol
SMILESOC1=C[C@H](C2=CCCC=C2)NC2C=C(OS)C=C[C@H]12
InChIInChI=1S/C15H17NO2S/c17-15-9-13(10-4-2-1-3-5-10)16-14-8-11(18-19)6-7-12(14)15/h2,4-9,12-14,16-17,19H,1,3H2/t12-,13+,14?/m0/s1
InChIKeyFIJWHWHPMHQOBN-WLDKUNSKSA-N
MW275.37 g/mol
LogP2.98
Rot. Bonds2

About (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol

(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol (PubChem CID 89384402) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol.

Molecular Properties

Compound Name(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol
PubChem CID89384402
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol
SMILESOC1=C[C@H](C2=CCCC=C2)NC2C=C(OS)C=C[C@H]12
InChIInChI=1S/C15H17NO2S/c17-15-9-13(10-4-2-1-3-5-10)16-14-8-11(18-19)6-7-12(14)15/h2,4-9,12-14,16-17,19H,1,3H2/t12-,13+,14?/m0/s1
InChIKeyFIJWHWHPMHQOBN-WLDKUNSKSA-N
XLogP2.98
TPSA41.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol?
The IUPAC name of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol (CID 89384402) is (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol.
What is the SMILES notation for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol?
The canonical SMILES for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol is OC1=C[C@H](C2=CCCC=C2)NC2C=C(OS)C=C[C@H]12.
What is the InChIKey of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol?
The InChIKey is FIJWHWHPMHQOBN-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-15-9-13(10-4-2-1-3-5-10)16-14-8-11(18-19)6-7-12(14)15/h2,4-9,12-14,16-17,19H,1,3H2/t12-,13+,14?/m0/s1.
What are the key properties of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol?
(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol has a molecular weight of 275.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-7-sulfanyloxy-1,2,4a,8a-tetrahydroquinolin-4-ol is sourced from PubChem (CID 89384402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).