2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol

C14H19NO2S — CID 39097982

IUPAC2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
SMILESCc1c(OCC(C)C)ccc2c(CCS)noc12
InChIInChI=1S/C14H19NO2S/c1-9(2)8-16-13-5-4-11-12(6-7-18)15-17-14(11)10(13)3/h4-5,9,18H,6-8H2,1-3H3
InChIKeyLTIRVFLZXOKSCS-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.64
Rot. Bonds5

About 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol

2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol (PubChem CID 39097982) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
PubChem CID39097982
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
SMILESCc1c(OCC(C)C)ccc2c(CCS)noc12
InChIInChI=1S/C14H19NO2S/c1-9(2)8-16-13-5-4-11-12(6-7-18)15-17-14(11)10(13)3/h4-5,9,18H,6-8H2,1-3H3
InChIKeyLTIRVFLZXOKSCS-UHFFFAOYSA-N
XLogP3.64
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.64
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-propoxy-1,2-benzoxazol-3-yl)ethanol
CID 39097258
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940
3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole
CID 39097456
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol
CID 39097873
4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68921080
4-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68916941
2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
2,2-dimethyl-3-[4-[2-(7-methyl-6-propoxy-1,2-benzoxazol-3-yl)ethyl]piperidin-1-yl]propan-1-ol
CID 68917848
2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
1-[[2,3-dimethyl-4-(2-methylpropoxy)phenyl]methyl]piperazine
CID 82552503
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The IUPAC name of 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol (CID 39097982) is 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol.
What is the SMILES notation for 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The canonical SMILES for 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol is Cc1c(OCC(C)C)ccc2c(CCS)noc12.
What is the InChIKey of 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
The InChIKey is LTIRVFLZXOKSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)8-16-13-5-4-11-12(6-7-18)15-17-14(11)10(13)3/h4-5,9,18H,6-8H2,1-3H3.
What are the key properties of 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol?
2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol has a molecular weight of 265.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol is sourced from PubChem (CID 39097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).