2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol

C10H14O2S — CID 21348012

IUPAC2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol
SMILESC=CCC(C)(c1cccs1)C(O)O
InChIInChI=1S/C10H14O2S/c1-3-6-10(2,9(11)12)8-5-4-7-13-8/h3-5,7,9,11-12H,1,6H2,2H3
InChIKeyXJJKLXZFQDJOKR-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.89
Rot. Bonds4

About 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol

2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol (PubChem CID 21348012) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol.

Molecular Properties

Compound Name2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol
PubChem CID21348012
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol
SMILESC=CCC(C)(c1cccs1)C(O)O
InChIInChI=1S/C10H14O2S/c1-3-6-10(2,9(11)12)8-5-4-7-13-8/h3-5,7,9,11-12H,1,6H2,2H3
InChIKeyXJJKLXZFQDJOKR-UHFFFAOYSA-N
XLogP1.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol?
The IUPAC name of 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol (CID 21348012) is 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol.
What is the SMILES notation for 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol?
The canonical SMILES for 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol is C=CCC(C)(c1cccs1)C(O)O.
What is the InChIKey of 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol?
The InChIKey is XJJKLXZFQDJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-3-6-10(2,9(11)12)8-5-4-7-13-8/h3-5,7,9,11-12H,1,6H2,2H3.
What are the key properties of 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol?
2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol has a molecular weight of 198.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-thiophen-2-ylpent-4-ene-1,1-diol is sourced from PubChem (CID 21348012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).