3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol

C12H13ClN2OS — CID 82830840

IUPAC3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C12H13ClN2OS/c1-8-9(4-2-5-10(8)16)12-15-14-11(17-12)6-3-7-13/h2,4-5,16H,3,6-7H2,1H3
InChIKeyGSNOKFGYIGBCDF-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.39
Rot. Bonds4

About 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol

3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol (PubChem CID 82830840) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
PubChem CID82830840
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C12H13ClN2OS/c1-8-9(4-2-5-10(8)16)12-15-14-11(17-12)6-3-7-13/h2,4-5,16H,3,6-7H2,1H3
InChIKeyGSNOKFGYIGBCDF-UHFFFAOYSA-N
XLogP3.39
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
3-[5-[2-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
CID 105064698
2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
CID 113433279
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
2-(3-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 107958085
4-chloro-3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]phenol
CID 106503495
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The IUPAC name of 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol (CID 82830840) is 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol.
What is the SMILES notation for 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The canonical SMILES for 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol is Cc1c(O)cccc1-c1nnc(CCCCl)s1.
What is the InChIKey of 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The InChIKey is GSNOKFGYIGBCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-9(4-2-5-10(8)16)12-15-14-11(17-12)6-3-7-13/h2,4-5,16H,3,6-7H2,1H3.
What are the key properties of 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol?
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol has a molecular weight of 268.77 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol is sourced from PubChem (CID 82830840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).