amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol

C9H10N2OS — CID 116939524

IUPACamino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
SMILESCc1nc2cc(C(N)S)ccc2o1
InChIInChI=1S/C9H10N2OS/c1-5-11-7-4-6(9(10)13)2-3-8(7)12-5/h2-4,9,13H,10H2,1H3
InChIKeyAOALJJAVIBOVSO-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.02
Rot. Bonds1

About amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol

amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol (PubChem CID 116939524) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol.

Molecular Properties

Compound Nameamino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
PubChem CID116939524
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Nameamino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
SMILESCc1nc2cc(C(N)S)ccc2o1
InChIInChI=1S/C9H10N2OS/c1-5-11-7-4-6(9(10)13)2-3-8(7)12-5/h2-4,9,13H,10H2,1H3
InChIKeyAOALJJAVIBOVSO-UHFFFAOYSA-N
XLogP2.02
TPSA52.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
3-methoxy-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 116835654
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934225
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
CID 116909296

Frequently Asked Questions

What is the IUPAC name of amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol?
The IUPAC name of amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol (CID 116939524) is amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol.
What is the SMILES notation for amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol?
The canonical SMILES for amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol is Cc1nc2cc(C(N)S)ccc2o1.
What is the InChIKey of amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol?
The InChIKey is AOALJJAVIBOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-5-11-7-4-6(9(10)13)2-3-8(7)12-5/h2-4,9,13H,10H2,1H3.
What are the key properties of amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol?
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol has a molecular weight of 194.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol is sourced from PubChem (CID 116939524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).