1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol

C9H15NOS — CID 123646007

IUPAC1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol
SMILESCc1c(C(C)S)noc1C(C)C
InChIInChI=1S/C9H15NOS/c1-5(2)9-6(3)8(7(4)12)10-11-9/h5,7,12H,1-4H3
InChIKeyKDJLVWBIPZBPCD-UHFFFAOYSA-N
MW185.29 g/mol
LogP3.10
Rot. Bonds2

About 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol

1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol (PubChem CID 123646007) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol
PubChem CID123646007
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol
SMILESCc1c(C(C)S)noc1C(C)C
InChIInChI=1S/C9H15NOS/c1-5(2)9-6(3)8(7(4)12)10-11-9/h5,7,12H,1-4H3
InChIKeyKDJLVWBIPZBPCD-UHFFFAOYSA-N
XLogP3.10
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 53.10
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

5-tert-butyl-4-methyl-3-propan-2-yl-1,2-oxazole
CID 89280941
3-(2,6-dichlorophenyl)-4-methyl-5-propan-2-yl-1,2-oxazole;ethane
CID 142343393
1-(4-propan-2-yloxadiazol-5-yl)ethanethiol
CID 147073870
3,4-ditert-butyl-5-propan-2-yl-1,2-oxazole
CID 146657080
3,4-dimethyl-5-propan-2-yl-1,2-oxazole;ethane;methane;5-propan-2-yl-1,2-oxazole
CID 161495135
2-[3,5-di(propan-2-yl)-1,2-oxazol-4-yl]-3,3-dimethylbutanoic acid
CID 68930318
5-methyl-3,4-di(propan-2-yl)-1,2-oxazole
CID 59939672
6,7-dimethyl-3,4-di(propan-2-yl)-1,2-benzoxazole
CID 170416195
4-iodo-5-methyl-3-propan-2-yl-1,2-oxazole
CID 158552159
5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde
CID 96608530
1-(2H-azirin-3-yl)ethanethiol
CID 88937099
6,7-dimethyl-3,4-di(propan-2-yl)-[1,2]oxazolo[4,5-c]pyridine
CID 170416217

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol?
The IUPAC name of 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol (CID 123646007) is 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol.
What is the SMILES notation for 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol?
The canonical SMILES for 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol is Cc1c(C(C)S)noc1C(C)C.
What is the InChIKey of 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol?
The InChIKey is KDJLVWBIPZBPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-5(2)9-6(3)8(7(4)12)10-11-9/h5,7,12H,1-4H3.
What are the key properties of 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol?
1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol has a molecular weight of 185.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol is sourced from PubChem (CID 123646007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).