1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol

C16H22N2O2S2 — CID 110879390

IUPAC1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CSc1nncs1
InChIInChI=1S/C16H22N2O2S2/c1-11-7-12(16(2,3)4)5-6-14(11)20-8-13(19)9-21-15-18-17-10-22-15/h5-7,10,13,19H,8-9H2,1-4H3
InChIKeyYCLWFPWMJWTJFN-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol

1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol (PubChem CID 110879390) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
PubChem CID110879390
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CSc1nncs1
InChIInChI=1S/C16H22N2O2S2/c1-11-7-12(16(2,3)4)5-6-14(11)20-8-13(19)9-21-15-18-17-10-22-15/h5-7,10,13,19H,8-9H2,1-4H3
InChIKeyYCLWFPWMJWTJFN-UHFFFAOYSA-N
XLogP3.68
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
(2R)-1-(4-phenylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 42104105
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-phenylmethoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 60670624
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
CID 98368675
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
CID 41104142
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-1-methylpyrimidine-2,4-dione
CID 42888829
1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 52890591
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol (CID 110879390) is 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol is Cc1cc(C(C)(C)C)ccc1OCC(O)CSc1nncs1.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol?
The InChIKey is YCLWFPWMJWTJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-11-7-12(16(2,3)4)5-6-14(11)20-8-13(19)9-21-15-18-17-10-22-15/h5-7,10,13,19H,8-9H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol?
1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol has a molecular weight of 338.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 110879390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).