4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol

C17H14F2OS — CID 79700020

IUPAC4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2
InChIKeyMGFFBMUQQKYFDN-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.99
Rot. Bonds4

About 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol (PubChem CID 79700020) has the molecular formula C17H14F2OS and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
PubChem CID79700020
Molecular FormulaC17H14F2OS
Molecular Weight304.36 g/mol
Exact Mass304.07
IUPAC Name4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2
InChIKeyMGFFBMUQQKYFDN-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol (CID 79700020) is 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1.
What is the InChIKey of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The InChIKey is MGFFBMUQQKYFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2.
What are the key properties of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol has a molecular weight of 304.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).