1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol

C17H23NOS2 — CID 79828046

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
SMILESCc1cccc(SCC(O)Cc2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C17H23NOS2/c1-12-6-5-7-14(8-12)20-10-13(19)9-16-18-15(11-21-16)17(2,3)4/h5-8,11,13,19H,9-10H2,1-4H3
InChIKeyMRIKFFKYMAKSKL-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol (PubChem CID 79828046) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
PubChem CID79828046
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
SMILESCc1cccc(SCC(O)Cc2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C17H23NOS2/c1-12-6-5-7-14(8-12)20-10-13(19)9-16-18-15(11-21-16)17(2,3)4/h5-8,11,13,19H,9-10H2,1-4H3
InChIKeyMRIKFFKYMAKSKL-UHFFFAOYSA-N
XLogP4.44
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 79825784
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylsulfanylpropan-2-ol
CID 79820349
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-methylphenyl)propan-2-ol
CID 79819728
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)ethanol
CID 79819548
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-3-pyridinyl)ethanol
CID 105115618
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-ol
CID 79820555
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid
CID 166287763
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[3-(methoxymethyl)phenyl]ethanol
CID 79827482
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-chloro-4-methylphenyl)ethanol
CID 115822986

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol (CID 79828046) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol is Cc1cccc(SCC(O)Cc2nc(C(C)(C)C)cs2)c1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is MRIKFFKYMAKSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-12-6-5-7-14(8-12)20-10-13(19)9-16-18-15(11-21-16)17(2,3)4/h5-8,11,13,19H,9-10H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 321.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 79828046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).