(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol

C16H16O2S — CID 751171

IUPAC(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
SMILESCC(C)(O)C#C[C@@](O)(c1ccccc1)c1cccs1
InChIInChI=1S/C16H16O2S/c1-15(2,17)10-11-16(18,14-9-6-12-19-14)13-7-4-3-5-8-13/h3-9,12,17-18H,1-2H3/t16-/m1/s1
InChIKeyHVKSMKKAFOYNMX-MRXNPFEDSA-N
MW272.37 g/mol
LogP2.76
Rot. Bonds2

About (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol

(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol (PubChem CID 751171) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol.

Molecular Properties

Compound Name(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
PubChem CID751171
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
SMILESCC(C)(O)C#C[C@@](O)(c1ccccc1)c1cccs1
InChIInChI=1S/C16H16O2S/c1-15(2,17)10-11-16(18,14-9-6-12-19-14)13-7-4-3-5-8-13/h3-9,12,17-18H,1-2H3/t16-/m1/s1
InChIKeyHVKSMKKAFOYNMX-MRXNPFEDSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.76
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

(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
CID 7117868
2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842
1-(4-methylcyclohexyl)-1-thiophen-2-ylethanol
CID 64749351
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
2-[dichloro(phenyl)methyl]thiophene
CID 12792430
2-(chloro-phenyl-thiophen-2-ylmethyl)thiophene
CID 139749250
[4-(dimethylamino)phenyl]-phenyl-thiophen-2-ylmethanol
CID 14324031
N-(2-hydroxy-2-phenylpropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111825074
1,1-diphenylbut-2-yn-1-ol
CID 569279
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The IUPAC name of (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol (CID 751171) is (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol.
What is the SMILES notation for (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The canonical SMILES for (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol is CC(C)(O)C#C[C@@](O)(c1ccccc1)c1cccs1.
What is the InChIKey of (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The InChIKey is HVKSMKKAFOYNMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16O2S/c1-15(2,17)10-11-16(18,14-9-6-12-19-14)13-7-4-3-5-8-13/h3-9,12,17-18H,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol has a molecular weight of 272.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol is sourced from PubChem (CID 751171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).