[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane

C14H11ClN2O2S — CID 12631887

IUPAC[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(c1ccccc1)C(Cl)c1noc2ccccc12
InChIInChI=1S/C14H11ClN2O2S/c15-14(20(16,18)10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)19-17-13/h1-9,14,16H
InChIKeyTYNDRAYDGZTIFW-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.17
Rot. Bonds3

About [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane

[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane (PubChem CID 12631887) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane
PubChem CID12631887
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(c1ccccc1)C(Cl)c1noc2ccccc12
InChIInChI=1S/C14H11ClN2O2S/c15-14(20(16,18)10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)19-17-13/h1-9,14,16H
InChIKeyTYNDRAYDGZTIFW-UHFFFAOYSA-N
XLogP4.17
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane
CID 12631886
1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
CID 167261210
1-(1,2-benzoxazol-3-yl)-2-methylpropane-1-sulfonamide
CID 162436350
3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830
2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
CID 160787627
N-(benzenesulfonyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 25122234
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(1,2-benzoxazol-3-yl)-1-phenylbutan-1-amine
CID 140994751
(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
CID 135604901
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758

Frequently Asked Questions

What is the IUPAC name of [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane?
The IUPAC name of [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane (CID 12631887) is [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane is [H]N=S(=O)(c1ccccc1)C(Cl)c1noc2ccccc12.
What is the InChIKey of [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane?
The InChIKey is TYNDRAYDGZTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-14(20(16,18)10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)19-17-13/h1-9,14,16H.
What are the key properties of [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane?
[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane has a molecular weight of 306.77 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 12631887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).