(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol

C15H20O2S — CID 129383928

IUPAC(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
SMILESCCC(O)(C#C[C@@H](O)c1ccc(SC)cc1)CC
InChIInChI=1S/C15H20O2S/c1-4-15(17,5-2)11-10-14(16)12-6-8-13(18-3)9-7-12/h6-9,14,16-17H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyRUDKLXQGQIFXLR-CQSZACIVSA-N
MW264.39 g/mol
LogP3.00
Rot. Bonds4

About (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol

(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol (PubChem CID 129383928) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol.

Molecular Properties

Compound Name(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
PubChem CID129383928
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
SMILESCCC(O)(C#C[C@@H](O)c1ccc(SC)cc1)CC
InChIInChI=1S/C15H20O2S/c1-4-15(17,5-2)11-10-14(16)12-6-8-13(18-3)9-7-12/h6-9,14,16-17H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyRUDKLXQGQIFXLR-CQSZACIVSA-N
XLogP3.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 67313902
(1R)-1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-yn-1-ol
CID 129363499
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol
CID 11232844
1-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-ynyl]cyclopentan-1-ol
CID 18386053
1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968386
(4-methylsulfanylphenyl)-(4-propylphenyl)methanol
CID 79217067
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
CID 56968391
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
CID 83958412

Frequently Asked Questions

What is the IUPAC name of (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol?
The IUPAC name of (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol (CID 129383928) is (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol.
What is the SMILES notation for (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol?
The canonical SMILES for (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol is CCC(O)(C#C[C@@H](O)c1ccc(SC)cc1)CC.
What is the InChIKey of (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol?
The InChIKey is RUDKLXQGQIFXLR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-15(17,5-2)11-10-14(16)12-6-8-13(18-3)9-7-12/h6-9,14,16-17H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol?
(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol has a molecular weight of 264.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol is sourced from PubChem (CID 129383928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).