N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine

C16H17NOS — CID 154212056

IUPACN-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine
SMILESONC1CCC(c2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H17NOS/c18-17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)19-16/h1-9,13,16-18H,10-11H2
InChIKeyBFUUKXJXDHRXPL-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.01
Rot. Bonds2

About N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine

N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine (PubChem CID 154212056) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine.

Molecular Properties

Compound NameN-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine
PubChem CID154212056
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC NameN-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine
SMILESONC1CCC(c2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H17NOS/c18-17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)19-16/h1-9,13,16-18H,10-11H2
InChIKeyBFUUKXJXDHRXPL-UHFFFAOYSA-N
XLogP4.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid
CID 129409736
(4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 54133361
(1R,4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 175666140
(1R,4R)-1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene
CID 100971354
(1S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3033039
(1R,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 54587686
1-phenoxy-4-phenyl-1,2,3,4-tetrahydronaphthalene
CID 173318762
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid
CID 54151209
2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]-2-phenylacetic acid
CID 54103133
(4S)-1-methyl-4-phenyl-3,4-dihydro-2H-quinoline
CID 38988807
2,5-bis(2-hydroxyphenyl)cyclopentan-1-one
CID 18760303

Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine?
The IUPAC name of N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine (CID 154212056) is N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine.
What is the SMILES notation for N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine?
The canonical SMILES for N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine is ONC1CCC(c2ccccc2)c2ccccc2S1.
What is the InChIKey of N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine?
The InChIKey is BFUUKXJXDHRXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c18-17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)19-16/h1-9,13,16-18H,10-11H2.
What are the key properties of N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine?
N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine has a molecular weight of 271.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-2-yl)hydroxylamine is sourced from PubChem (CID 154212056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).