(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol

C12H14O2S — CID 751182

IUPAC(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol
SMILESC[C@](O)(C#C[C@H](O)c1cccs1)C1CC1
InChIInChI=1S/C12H14O2S/c1-12(14,9-4-5-9)7-6-10(13)11-3-2-8-15-11/h2-3,8-10,13-14H,4-5H2,1H3/t10-,12-/m0/s1
InChIKeyMFICLTOGKFDEHB-JQWIXIFHSA-N
MW222.31 g/mol
LogP1.95
Rot. Bonds2

About (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol

(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol (PubChem CID 751182) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol.

Molecular Properties

Compound Name(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol
PubChem CID751182
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol
SMILESC[C@](O)(C#C[C@H](O)c1cccs1)C1CC1
InChIInChI=1S/C12H14O2S/c1-12(14,9-4-5-9)7-6-10(13)11-3-2-8-15-11/h2-3,8-10,13-14H,4-5H2,1H3/t10-,12-/m0/s1
InChIKeyMFICLTOGKFDEHB-JQWIXIFHSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.95
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,4S)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol
CID 751183
1-thiophen-2-ylbut-2-yn-1-ol
CID 10931628
(1S)-3-phenyl-1-thiophen-2-ylprop-2-yn-1-ol
CID 872569
1-(3-hydroxy-3-thiophen-2-ylprop-1-ynyl)cyclohexan-1-ol
CID 2898837
4-tert-butyl-N-[(1R)-1-thiophen-2-ylethyl]cyclohexan-1-amine
CID 28544170
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313
1-(4-methylcyclohexyl)-1-thiophen-2-ylethanol
CID 64749351
2-cyclobutyl-1-thiophen-2-ylethanol
CID 65456950
cyclopentyl(thiophen-2-yl)methanol
CID 43753540
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
2,2-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 62677118

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The IUPAC name of (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol (CID 751182) is (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol.
What is the SMILES notation for (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The canonical SMILES for (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol is C[C@](O)(C#C[C@H](O)c1cccs1)C1CC1.
What is the InChIKey of (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
The InChIKey is MFICLTOGKFDEHB-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(14,9-4-5-9)7-6-10(13)11-3-2-8-15-11/h2-3,8-10,13-14H,4-5H2,1H3/t10-,12-/m0/s1.
What are the key properties of (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol?
(1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol has a molecular weight of 222.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-cyclopropyl-1-thiophen-2-ylpent-2-yne-1,4-diol is sourced from PubChem (CID 751182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).