2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol

C17H20OS — CID 78977116

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
SMILESCc1cc(C)cc(CSCC(O)c2ccccc2)c1
InChIInChI=1S/C17H20OS/c1-13-8-14(2)10-15(9-13)11-19-12-17(18)16-6-4-3-5-7-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyVFYONHVGMCIQDV-UHFFFAOYSA-N
MW272.41 g/mol
LogP4.27
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol

2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol (PubChem CID 78977116) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
PubChem CID78977116
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
SMILESCc1cc(C)cc(CSCC(O)c2ccccc2)c1
InChIInChI=1S/C17H20OS/c1-13-8-14(2)10-15(9-13)11-19-12-17(18)16-6-4-3-5-7-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyVFYONHVGMCIQDV-UHFFFAOYSA-N
XLogP4.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol
CID 81140967
1-(4-aminophenyl)-2-benzylsulfanylethanol
CID 62265593
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
3-[[(2R)-2-hydroxy-2-phenylethyl]sulfanylmethyl]benzamide
CID 94209938
(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
CID 15441991
(1R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1-phenylethanol
CID 97009400
(2S)-2-benzylsulfanyl-2-deuterio-1-phenylethanol
CID 71507102
1-(3,5-dimethylphenyl)-2-ethylsulfanylethanol
CID 65130803
3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
CID 64538465
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
2-ethylsulfanyl-1-(4-phenylphenyl)ethanol
CID 65455892

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol (CID 78977116) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol is Cc1cc(C)cc(CSCC(O)c2ccccc2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol?
The InChIKey is VFYONHVGMCIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/c1-13-8-14(2)10-15(9-13)11-19-12-17(18)16-6-4-3-5-7-16/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol?
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol has a molecular weight of 272.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol is sourced from PubChem (CID 78977116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).