4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol

C16H19ClOS — CID 116696332

IUPAC4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol
SMILESCCc1ccc(CC(O)(CCCl)c2ccccc2)s1
InChIInChI=1S/C16H19ClOS/c1-2-14-8-9-15(19-14)12-16(18,10-11-17)13-6-4-3-5-7-13/h3-9,18H,2,10-12H2,1H3
InChIKeyFUGIDPFTBZUSHW-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.37
Rot. Bonds6

About 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol

4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol (PubChem CID 116696332) has the molecular formula C16H19ClOS and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol
PubChem CID116696332
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol
SMILESCCc1ccc(CC(O)(CCCl)c2ccccc2)s1
InChIInChI=1S/C16H19ClOS/c1-2-14-8-9-15(19-14)12-16(18,10-11-17)13-6-4-3-5-7-13/h3-9,18H,2,10-12H2,1H3
InChIKeyFUGIDPFTBZUSHW-UHFFFAOYSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol?
The IUPAC name of 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol (CID 116696332) is 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol.
What is the SMILES notation for 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol?
The canonical SMILES for 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol is CCc1ccc(CC(O)(CCCl)c2ccccc2)s1.
What is the InChIKey of 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol?
The InChIKey is FUGIDPFTBZUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c1-2-14-8-9-15(19-14)12-16(18,10-11-17)13-6-4-3-5-7-13/h3-9,18H,2,10-12H2,1H3.
What are the key properties of 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol?
4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol has a molecular weight of 294.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol is sourced from PubChem (CID 116696332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).