5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione

C12H13ClN2O2S — CID 3033667

IUPAC5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(OC(C)(C)c2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C12H13ClN2O2S/c1-7-6-8(4-5-9(7)13)17-12(2,3)10-14-15-11(18)16-10/h4-6H,1-3H3,(H,15,18)
InChIKeyLDPOJGCAZSIAKG-UHFFFAOYSA-N
MW284.77 g/mol
LogP4.01
Rot. Bonds3

About 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3033667) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3033667
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(OC(C)(C)c2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C12H13ClN2O2S/c1-7-6-8(4-5-9(7)13)17-12(2,3)10-14-15-11(18)16-10/h4-6H,1-3H3,(H,15,18)
InChIKeyLDPOJGCAZSIAKG-UHFFFAOYSA-N
XLogP4.01
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione (CID 3033667) is 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1cc(OC(C)(C)c2n[nH]c(=S)o2)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LDPOJGCAZSIAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-7-6-8(4-5-9(7)13)17-12(2,3)10-14-15-11(18)16-10/h4-6H,1-3H3,(H,15,18).
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 284.77 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3033667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).