N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine

C13H14BrNO2S — CID 171316368

IUPACN-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine
SMILESON=C1CC2(CCSCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2S/c14-9-1-2-10-11(15-16)8-13(17-12(10)7-9)3-5-18-6-4-13/h1-2,7,16H,3-6,8H2
InChIKeySIIQZWAVEBWQFB-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.68
Rot. Bonds

About N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine

N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine (PubChem CID 171316368) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine
PubChem CID171316368
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC NameN-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine
SMILESON=C1CC2(CCSCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2S/c14-9-1-2-10-11(15-16)8-13(17-12(10)7-9)3-5-18-6-4-13/h1-2,7,16H,3-6,8H2
InChIKeySIIQZWAVEBWQFB-UHFFFAOYSA-N
XLogP3.68
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(7-cyclopentyloxyspiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)hydroxylamine
CID 87133478
7-bromospiro[3H-chromene-2,4'-oxane]-4-one
CID 59898676
7-bromo-4'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673376
(4S)-6-bromospiro[3,4-dihydrochromene-2,3'-thiolane]-4-amine
CID 104947217
(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 88720010
(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
CID 87380325
8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
CID 175168023
7-bromospiro[3,4-dihydrochromene-2,1'-cyclohexane]
CID 164899375
8-bromospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-4-one
CID 163323537
(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine
CID 10498019
(4Z)-4-hydroxyimino-2-methyl-3H-chromen-2-ol
CID 135249307
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936

Frequently Asked Questions

What is the IUPAC name of N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine?
The IUPAC name of N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine (CID 171316368) is N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine.
What is the SMILES notation for N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine?
The canonical SMILES for N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine is ON=C1CC2(CCSCC2)Oc2cc(Br)ccc21.
What is the InChIKey of N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine?
The InChIKey is SIIQZWAVEBWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c14-9-1-2-10-11(15-16)8-13(17-12(10)7-9)3-5-18-6-4-13/h1-2,7,16H,3-6,8H2.
What are the key properties of N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine?
N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine has a molecular weight of 328.23 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromospiro[3H-chromene-2,4'-thiane]-4-ylidene)hydroxylamine is sourced from PubChem (CID 171316368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).