6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one

C8H8N2O2S — CID 115227664

IUPAC6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(NCS)cc2o1
InChIInChI=1S/C8H8N2O2S/c11-8-10-6-2-1-5(9-4-13)3-7(6)12-8/h1-3,9,13H,4H2,(H,10,11)
InChIKeyAHAWJKROHPCKPB-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.42
Rot. Bonds2

About 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one

6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115227664) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115227664
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(NCS)cc2o1
InChIInChI=1S/C8H8N2O2S/c11-8-10-6-2-1-5(9-4-13)3-7(6)12-8/h1-3,9,13H,4H2,(H,10,11)
InChIKeyAHAWJKROHPCKPB-UHFFFAOYSA-N
XLogP1.42
TPSA58.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.42
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

N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
6-(3-hydroxypropylamino)-3H-1,3-benzoxazol-2-one
CID 115216677
6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115256429
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
CID 115203629
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270

Frequently Asked Questions

What is the IUPAC name of 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one (CID 115227664) is 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(NCS)cc2o1.
What is the InChIKey of 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is AHAWJKROHPCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c11-8-10-6-2-1-5(9-4-13)3-7(6)12-8/h1-3,9,13H,4H2,(H,10,11).
What are the key properties of 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one?
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 196.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115227664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).