1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol

C16H22N2O2S2 — CID 110879373

IUPAC1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
SMILESCc1nnc(SCC(O)COc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C16H22N2O2S2/c1-11-17-18-15(22-11)21-10-13(19)9-20-14-7-5-12(6-8-14)16(2,3)4/h5-8,13,19H,9-10H2,1-4H3
InChIKeyRXIKFABMTVTQMH-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol

1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol (PubChem CID 110879373) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
PubChem CID110879373
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
SMILESCc1nnc(SCC(O)COc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C16H22N2O2S2/c1-11-17-18-15(22-11)21-10-13(19)9-20-14-7-5-12(6-8-14)16(2,3)4/h5-8,13,19H,9-10H2,1-4H3
InChIKeyRXIKFABMTVTQMH-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

Analyze 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 2842751
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
CID 60670961
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2843367
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
1-(4-ethoxyphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 75858434
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol (CID 110879373) is 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol is Cc1nnc(SCC(O)COc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The InChIKey is RXIKFABMTVTQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-11-17-18-15(22-11)21-10-13(19)9-20-14-7-5-12(6-8-14)16(2,3)4/h5-8,13,19H,9-10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]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-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 110879373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).