3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol

C18H17FOS — CID 62765557

IUPAC3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(CSCc2ccc(F)cc2C#CCO)c1
InChIInChI=1S/C18H17FOS/c1-14-4-2-5-15(10-14)12-21-13-17-7-8-18(19)11-16(17)6-3-9-20/h2,4-5,7-8,10-11,20H,9,12-13H2,1H3
InChIKeyLBXTYWUQIJKOER-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.91
Rot. Bonds4

About 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 62765557) has the molecular formula C18H17FOS and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID62765557
Molecular FormulaC18H17FOS
Molecular Weight300.40 g/mol
Exact Mass300.10
IUPAC Name3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1cccc(CSCc2ccc(F)cc2C#CCO)c1
InChIInChI=1S/C18H17FOS/c1-14-4-2-5-15(10-14)12-21-13-17-7-8-18(19)11-16(17)6-3-9-20/h2,4-5,7-8,10-11,20H,9,12-13H2,1H3
InChIKeyLBXTYWUQIJKOER-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.91
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 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 62765557) is 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol is Cc1cccc(CSCc2ccc(F)cc2C#CCO)c1.
What is the InChIKey of 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is LBXTYWUQIJKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FOS/c1-14-4-2-5-15(10-14)12-21-13-17-7-8-18(19)11-16(17)6-3-9-20/h2,4-5,7-8,10-11,20H,9,12-13H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 300.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62765557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).