5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one

C9H10N2O2S — CID 115227979

IUPAC5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CNCS)ccc2o1
InChIInChI=1S/C9H10N2O2S/c12-9-11-7-3-6(4-10-5-14)1-2-8(7)13-9/h1-3,10,14H,4-5H2,(H,11,12)
InChIKeyAMRCASUIXXTMSU-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.10
Rot. Bonds3

About 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one

5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115227979) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115227979
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CNCS)ccc2o1
InChIInChI=1S/C9H10N2O2S/c12-9-11-7-3-6(4-10-5-14)1-2-8(7)13-9/h1-3,10,14H,4-5H2,(H,11,12)
InChIKeyAMRCASUIXXTMSU-UHFFFAOYSA-N
XLogP1.10
TPSA58.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115123047
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713

Frequently Asked Questions

What is the IUPAC name of 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 115227979) is 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CNCS)ccc2o1.
What is the InChIKey of 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AMRCASUIXXTMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-9-11-7-3-6(4-10-5-14)1-2-8(7)13-9/h1-3,10,14H,4-5H2,(H,11,12).
What are the key properties of 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one?
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 210.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115227979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).