2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol

C11H13NOS — CID 116866628

IUPAC2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
SMILESCc1nc2ccc(C(C)(C)S)cc2o1
InChIInChI=1S/C11H13NOS/c1-7-12-9-5-4-8(11(2,3)14)6-10(9)13-7/h4-6,14H,1-3H3
InChIKeyUMMVFCQVDRWRQW-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.30
Rot. Bonds1

About 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol

2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol (PubChem CID 116866628) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
PubChem CID116866628
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
SMILESCc1nc2ccc(C(C)(C)S)cc2o1
InChIInChI=1S/C11H13NOS/c1-7-12-9-5-4-8(11(2,3)14)6-10(9)13-7/h4-6,14H,1-3H3
InChIKeyUMMVFCQVDRWRQW-UHFFFAOYSA-N
XLogP3.30
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol 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

2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-amine
CID 82403969
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
3,3-difluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 116841072
N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
CID 115194279
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
2-methyl-2-[(2-methyl-1,3-benzoxazol-6-yl)sulfanyl]propan-1-amine
CID 116853551
2-cyano-N-[2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-yl]acetamide
CID 116829500
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol?
The IUPAC name of 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol (CID 116866628) is 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol is Cc1nc2ccc(C(C)(C)S)cc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol?
The InChIKey is UMMVFCQVDRWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-12-9-5-4-8(11(2,3)14)6-10(9)13-7/h4-6,14H,1-3H3.
What are the key properties of 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol?
2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol has a molecular weight of 207.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol is sourced from PubChem (CID 116866628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).