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

C16H18BrNO2S — CID 12668036

IUPAC6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1cc2c(c(Sc3ccccc3)c1O)CCNCC2
InChIInChI=1S/C16H17NO2S.BrH/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;1H
InChIKeyBICCPBUSCXJJOF-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.52
Rot. Bonds2

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

6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 12668036) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
PubChem CID12668036
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1cc2c(c(Sc3ccccc3)c1O)CCNCC2
InChIInChI=1S/C16H17NO2S.BrH/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;1H
InChIKeyBICCPBUSCXJJOF-UHFFFAOYSA-N
XLogP3.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.52
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

3-Methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
CID 12668037
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide
CID 53494977
Dibenzo(b,f)thiepin-2,3-diol, 10,11-dihydro-10-(methylamino)-, hydrobromide, hydrate (2:2:1)
CID 3045604
2,3,4,5-tetrahydro-3-methyl-6-(phenylthio)-1H-3-benzazepine-7,8-diol
CID 130828
6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 12668035
9-fluoro-5-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20316671
5-[4-(trifluoromethylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20316676
9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337261
9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20337262
9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337266
9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20337267
5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337274

Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (CID 12668036) is 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is Br.Oc1cc2c(c(Sc3ccccc3)c1O)CCNCC2.
What is the InChIKey of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is BICCPBUSCXJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S.BrH/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;1H.
What are the key properties of 6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 368.30 g/mol, XLogP of 3.52, 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;hydrobromide is sourced from PubChem (CID 12668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).