(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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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).