1-(4-propan-2-yloxadiazol-5-yl)ethanethiol

C7H12N2OS — CID 147073870

IUPAC1-(4-propan-2-yloxadiazol-5-yl)ethanethiol
SMILESCC(C)c1nnoc1C(C)S
InChIInChI=1S/C7H12N2OS/c1-4(2)6-7(5(3)11)10-9-8-6/h4-5,11H,1-3H3
InChIKeyBFOSFHJXJSZBSO-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.18
Rot. Bonds2

About 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol

1-(4-propan-2-yloxadiazol-5-yl)ethanethiol (PubChem CID 147073870) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-propan-2-yloxadiazol-5-yl)ethanethiol
PubChem CID147073870
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-(4-propan-2-yloxadiazol-5-yl)ethanethiol
SMILESCC(C)c1nnoc1C(C)S
InChIInChI=1S/C7H12N2OS/c1-4(2)6-7(5(3)11)10-9-8-6/h4-5,11H,1-3H3
InChIKeyBFOSFHJXJSZBSO-UHFFFAOYSA-N
XLogP2.18
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol?
The IUPAC name of 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol (CID 147073870) is 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol.
What is the SMILES notation for 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol?
The canonical SMILES for 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol is CC(C)c1nnoc1C(C)S.
What is the InChIKey of 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol?
The InChIKey is BFOSFHJXJSZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-4(2)6-7(5(3)11)10-9-8-6/h4-5,11H,1-3H3.
What are the key properties of 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol?
1-(4-propan-2-yloxadiazol-5-yl)ethanethiol has a molecular weight of 172.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxadiazol-5-yl)ethanethiol is sourced from PubChem (CID 147073870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).