2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole

C12H13ClN2OS — CID 80610479

IUPAC2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccccc1OCc1nnc(Cl)s1
InChIInChI=1S/C12H13ClN2OS/c1-8(2)9-5-3-4-6-10(9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3
InChIKeyBPOVSALDOYSJFC-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.89
Rot. Bonds4

About 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole

2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole (PubChem CID 80610479) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
PubChem CID80610479
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccccc1OCc1nnc(Cl)s1
InChIInChI=1S/C12H13ClN2OS/c1-8(2)9-5-3-4-6-10(9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3
InChIKeyBPOVSALDOYSJFC-UHFFFAOYSA-N
XLogP3.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80609217
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 79765645
2-chloro-5-[(4-chloronaphthalen-1-yl)oxymethyl]-1,3,4-thiadiazole
CID 80606530
2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
CID 80607054
2-chloro-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80611058
4,6-dichloro-2-[(2-propan-2-ylphenoxy)methyl]pyrimidine
CID 82169635
3-bromo-2-[(2-propan-2-ylphenoxy)methyl]thiophene
CID 63459035
2-chloro-5-(naphthalen-2-yloxymethyl)-1,3,4-thiadiazole
CID 80609998
5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 112644779
2-chloro-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3,4-thiadiazole
CID 80606949
2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 39380749
4-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 64764025

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole (CID 80610479) is 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole is CC(C)c1ccccc1OCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The InChIKey is BPOVSALDOYSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8(2)9-5-3-4-6-10(9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole has a molecular weight of 268.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80610479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).