2-methyl-3-(4-propylphenyl)thian-3-ol

C15H22OS — CID 79952547

IUPAC2-methyl-3-(4-propylphenyl)thian-3-ol
SMILESCCCc1ccc(C2(O)CCCSC2C)cc1
InChIInChI=1S/C15H22OS/c1-3-5-13-6-8-14(9-7-13)15(16)10-4-11-17-12(15)2/h6-9,12,16H,3-5,10-11H2,1-2H3
InChIKeyXRCGNCZSSNQCAG-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-3-(4-propylphenyl)thian-3-ol

2-methyl-3-(4-propylphenyl)thian-3-ol (PubChem CID 79952547) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-methyl-3-(4-propylphenyl)thian-3-ol.

Molecular Properties

Compound Name2-methyl-3-(4-propylphenyl)thian-3-ol
PubChem CID79952547
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-methyl-3-(4-propylphenyl)thian-3-ol
SMILESCCCc1ccc(C2(O)CCCSC2C)cc1
InChIInChI=1S/C15H22OS/c1-3-5-13-6-8-14(9-7-13)15(16)10-4-11-17-12(15)2/h6-9,12,16H,3-5,10-11H2,1-2H3
InChIKeyXRCGNCZSSNQCAG-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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p-Bis(2-hydroxyisopropyl)benzene
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alpha,alpha-Dimethyl[1,1'-biphenyl]-4-methanol
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Gossonorol
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1-(Benzylsulfonyl)-2-(4-methylphenyl)-2-propanol
CID 3571091
(2S,4R,6S)-2-(ethylsulfanylmethyl)-6-methyl-4-phenyloxan-4-ol
CID 46223819
[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate
CID 46223820
1-(4-Methylphenyl)cyclohexanol
CID 248762
(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)(dimethyl)sulfanium iodide
CID 3066343
1-(Benzylsulfonyl)-2-phenyl-2-propanol
CID 4255750
2-(Benzylsulfinyl)-1,1-diphenyl-1-ethanol
CID 2765160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propylphenyl)thian-3-ol?
The IUPAC name of 2-methyl-3-(4-propylphenyl)thian-3-ol (CID 79952547) is 2-methyl-3-(4-propylphenyl)thian-3-ol.
What is the SMILES notation for 2-methyl-3-(4-propylphenyl)thian-3-ol?
The canonical SMILES for 2-methyl-3-(4-propylphenyl)thian-3-ol is CCCc1ccc(C2(O)CCCSC2C)cc1.
What is the InChIKey of 2-methyl-3-(4-propylphenyl)thian-3-ol?
The InChIKey is XRCGNCZSSNQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-5-13-6-8-14(9-7-13)15(16)10-4-11-17-12(15)2/h6-9,12,16H,3-5,10-11H2,1-2H3.
What are the key properties of 2-methyl-3-(4-propylphenyl)thian-3-ol?
2-methyl-3-(4-propylphenyl)thian-3-ol has a molecular weight of 250.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propylphenyl)thian-3-ol is sourced from PubChem (CID 79952547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).