methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate

C10H9NO3S — CID 59603330

IUPACmethyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(SC)oc2c1
InChIInChI=1S/C10H9NO3S/c1-13-9(12)6-3-4-7-8(5-6)14-10(11-7)15-2/h3-5H,1-2H3
InChIKeyBDKGTQWURKNUJN-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.34
Rot. Bonds2

About methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate

methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate (PubChem CID 59603330) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
PubChem CID59603330
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(SC)oc2c1
InChIInChI=1S/C10H9NO3S/c1-13-9(12)6-3-4-7-8(5-6)14-10(11-7)15-2/h3-5H,1-2H3
InChIKeyBDKGTQWURKNUJN-UHFFFAOYSA-N
XLogP2.34
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
methyl 2-methylsulfanyl-1-benzofuran-5-carboxylate
CID 168792495
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 130472766
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301
methyl phenazine-2-carboxylate
CID 617185
methyl 2-[[4-(methoxycarbonylamino)phenoxy]methyl]-1,3-benzoxazole-6-carboxylate
CID 18932089
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
methyl 4-ethenyl-3-methylsulfanylbenzoate
CID 163300966
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate (CID 59603330) is methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(SC)oc2c1.
What is the InChIKey of methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate?
The InChIKey is BDKGTQWURKNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-13-9(12)6-3-4-7-8(5-6)14-10(11-7)15-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate?
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 59603330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).