2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol

C11H13NOS — CID 39097873

IUPAC2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol
SMILESCc1cc(C)c2onc(CCS)c2c1
InChIInChI=1S/C11H13NOS/c1-7-5-8(2)11-9(6-7)10(3-4-14)12-13-11/h5-6,14H,3-4H2,1-2H3
InChIKeyNTEYLRJTVATRLN-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.92
Rot. Bonds2

About 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol (PubChem CID 39097873) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol.

Molecular Properties

Compound Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol
PubChem CID39097873
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol
SMILESCc1cc(C)c2onc(CCS)c2c1
InChIInChI=1S/C11H13NOS/c1-7-5-8(2)11-9(6-7)10(3-4-14)12-13-11/h5-6,14H,3-4H2,1-2H3
InChIKeyNTEYLRJTVATRLN-UHFFFAOYSA-N
XLogP2.92
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
N-(4-bromophenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794442
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 108794494
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 108806164
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-iodophenyl)acetamide
CID 108794539
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729590
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
CID 108794587
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylbenzoic acid
CID 108806265
3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108794443
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 108737269
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
CID 108731731

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol?
The IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol (CID 39097873) is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol.
What is the SMILES notation for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol?
The canonical SMILES for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol is Cc1cc(C)c2onc(CCS)c2c1.
What is the InChIKey of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol?
The InChIKey is NTEYLRJTVATRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-5-8(2)11-9(6-7)10(3-4-14)12-13-11/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol?
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol has a molecular weight of 207.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol is sourced from PubChem (CID 39097873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).