2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol

C13H17NO2S — CID 39097940

IUPAC2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
SMILESCC(C)COc1ccc2onc(CCS)c2c1
InChIInChI=1S/C13H17NO2S/c1-9(2)8-15-10-3-4-13-11(7-10)12(5-6-17)14-16-13/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyBKQKYTGJQIZKIV-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.33
Rot. Bonds5

About 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol

2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol (PubChem CID 39097940) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
PubChem CID39097940
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
SMILESCC(C)COc1ccc2onc(CCS)c2c1
InChIInChI=1S/C13H17NO2S/c1-9(2)8-15-10-3-4-13-11(7-10)12(5-6-17)14-16-13/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyBKQKYTGJQIZKIV-UHFFFAOYSA-N
XLogP3.33
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097982
2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
2-[5-[(4-methylphenyl)methoxy]-1,2-benzoxazol-3-yl]ethanol
CID 39097186
2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
4-methyl-6-(2-methylpropoxy)quinoline
CID 82580912
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
1-[2-methyl-6-(2-methylpropoxy)quinolin-4-yl]ethanamine
CID 82575836
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid
CID 72705685
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
2-[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]ethanamine
CID 82575578
1-[4-methyl-6-(2-methylpropoxy)quinolin-2-yl]propan-2-amine
CID 82577540

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The IUPAC name of 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol (CID 39097940) is 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol.
What is the SMILES notation for 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The canonical SMILES for 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol is CC(C)COc1ccc2onc(CCS)c2c1.
What is the InChIKey of 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The InChIKey is BKQKYTGJQIZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)8-15-10-3-4-13-11(7-10)12(5-6-17)14-16-13/h3-4,7,9,17H,5-6,8H2,1-2H3.
What are the key properties of 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol has a molecular weight of 251.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol is sourced from PubChem (CID 39097940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).