7-tert-butyl-3H-1,3-benzoxazole-2-thione

C11H13NOS — CID 22272594

IUPAC7-tert-butyl-3H-1,3-benzoxazole-2-thione
SMILESCC(C)(C)c1cccc2[nH]c(=S)oc12
InChIInChI=1S/C11H13NOS/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyJIHCAVVKCVOZNC-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.79
Rot. Bonds

About 7-tert-butyl-3H-1,3-benzoxazole-2-thione

7-tert-butyl-3H-1,3-benzoxazole-2-thione (PubChem CID 22272594) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 7-tert-butyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name7-tert-butyl-3H-1,3-benzoxazole-2-thione
PubChem CID22272594
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name7-tert-butyl-3H-1,3-benzoxazole-2-thione
SMILESCC(C)(C)c1cccc2[nH]c(=S)oc12
InChIInChI=1S/C11H13NOS/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyJIHCAVVKCVOZNC-UHFFFAOYSA-N
XLogP3.79
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3H-1,3-benzoxazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Phenyl-2(3H)-benzoxazolethione
CID 3032663
6-Methyl-1,3-benzoxazole-2-thiol
CID 963501
5-Methyl-1,3-benzoxazole-2(3H)-thione
CID 710258
2(3H)-Benzoxazolethione, 3,5-dimethyl-
CID 848529
5-(Trifluoromethyl)-2(3H)-benzoxazolethione
CID 3032610
4-Methyl-1,3-benzoxazole-2-thiol
CID 10820934
5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione
CID 24882444
5-propyl-3H-benzooxazol-2-one
CID 24973322
5-pentyl-3H-1,3-benzoxazol-2-one
CID 69461993
6-fluoro-7-methyl-3H-1,3-benzoxazol-2-one
CID 11030209
2(3H)-Benzoxazolone, 7-methyl-
CID 11744791
5-Fluoro-7-methyl-2(3H)-benzoxazolone
CID 15675953

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 7-tert-butyl-3H-1,3-benzoxazole-2-thione (CID 22272594) is 7-tert-butyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 7-tert-butyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 7-tert-butyl-3H-1,3-benzoxazole-2-thione is CC(C)(C)c1cccc2[nH]c(=S)oc12.
What is the InChIKey of 7-tert-butyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is JIHCAVVKCVOZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14).
What are the key properties of 7-tert-butyl-3H-1,3-benzoxazole-2-thione?
7-tert-butyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 207.30 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 22272594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).