6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C16H17NO2S — CID 12668035

IUPAC6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(c(Sc3ccccc3)c1O)CCNCC2
InChIInChI=1S/C16H17NO2S/c18-14-10-11-6-8-17-9-7-13(11)16(15(14)19)20-12-4-2-1-3-5-12/h1-5,10,17-19H,6-9H2
InChIKeyDHGAOMJHOQDVKM-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.94
Rot. Bonds2

About 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 12668035) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID12668035
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(c(Sc3ccccc3)c1O)CCNCC2
InChIInChI=1S/C16H17NO2S/c18-14-10-11-6-8-17-9-7-13(11)16(15(14)19)20-12-4-2-1-3-5-12/h1-5,10,17-19H,6-9H2
InChIKeyDHGAOMJHOQDVKM-UHFFFAOYSA-N
XLogP2.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 12668036
3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
CID 23462862
but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 70575380
8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-ol
CID 83874748
5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 71743943
6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-ol
CID 83874746
1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
CID 156519075
azane;2,3,4,5-tetrahydro-1H-3-benzazepine
CID 135204749
8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
CID 10061506
7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 66707071
4-nitro-3-phenylsulfanylbenzene-1,2-diol
CID 162411890
2-phenylsulfanylnaphthalene-1,4-diol
CID 15508792

Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 12668035) is 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is Oc1cc2c(c(Sc3ccccc3)c1O)CCNCC2.
What is the InChIKey of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is DHGAOMJHOQDVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-14-10-11-6-8-17-9-7-13(11)16(15(14)19)20-12-4-2-1-3-5-12/h1-5,10,17-19H,6-9H2.
What are the key properties of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 287.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 12668035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).