[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone

C14H14O3S — CID 70586978

IUPAC[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
SMILESCC(c1ccc(C(=O)c2cccs2)cc1)C(O)O
InChIInChI=1S/C14H14O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9,14,16-17H,1H3
InChIKeyCKHYDQQHYFZCNE-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.39
Rot. Bonds4

About [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone

[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone (PubChem CID 70586978) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
PubChem CID70586978
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
SMILESCC(c1ccc(C(=O)c2cccs2)cc1)C(O)O
InChIInChI=1S/C14H14O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9,14,16-17H,1H3
InChIKeyCKHYDQQHYFZCNE-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone (CID 70586978) is [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone is CC(c1ccc(C(=O)c2cccs2)cc1)C(O)O.
What is the InChIKey of [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone?
The InChIKey is CKHYDQQHYFZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9,14,16-17H,1H3.
What are the key properties of [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone?
[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone has a molecular weight of 262.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 70586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).