S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine

C9H12N2OS — CID 166937607

IUPACS-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine
SMILESCN1Oc2ccccc2C1CSN
InChIInChI=1S/C9H12N2OS/c1-11-8(6-13-10)7-4-2-3-5-9(7)12-11/h2-5,8H,6,10H2,1H3
InChIKeyDOXCOWWIGWYWAQ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.57
Rot. Bonds2

About S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine

S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine (PubChem CID 166937607) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine
PubChem CID166937607
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC NameS-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine
SMILESCN1Oc2ccccc2C1CSN
InChIInChI=1S/C9H12N2OS/c1-11-8(6-13-10)7-4-2-3-5-9(7)12-11/h2-5,8H,6,10H2,1H3
InChIKeyDOXCOWWIGWYWAQ-UHFFFAOYSA-N
XLogP1.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[(2S,4S)-2-methyl-3,4-dihydro-2H-chromen-4-yl]methyl]thiohydroxylamine
CID 165409808
9-methyl-9H-xanthene;propane
CID 143256907
ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 178025100
3-benzyl-2,4-dimethyl-5-phenyl-3H-1,2-oxazole
CID 24977597
5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
CID 70420478
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
(2R,3S)-1,2-dimethyl-3-(2-methylphenyl)aziridine
CID 25150642
(2R,6R)-4-methyl-9-propyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 144530743
9-methyl-10-[2-(10-methyl-9,10-dihydroanthracen-9-yl)ethyl]-9,10-dihydroanthracene
CID 86175076
1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole
CID 156578491
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341

Frequently Asked Questions

What is the IUPAC name of S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine?
The IUPAC name of S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine (CID 166937607) is S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine.
What is the SMILES notation for S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine?
The canonical SMILES for S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine is CN1Oc2ccccc2C1CSN.
What is the InChIKey of S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine?
The InChIKey is DOXCOWWIGWYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-11-8(6-13-10)7-4-2-3-5-9(7)12-11/h2-5,8H,6,10H2,1H3.
What are the key properties of S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine?
S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine has a molecular weight of 196.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-3H-1,2-benzoxazol-3-yl)methyl]thiohydroxylamine is sourced from PubChem (CID 166937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).